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{
"id": "mp-707888",
"created_at": "2022-09-04T14:46:01.440051Z",
"structure_string": "Rb4 As28 H96 C32 N12\n1.0\n9.501165 0.000000 0.000000\n0.000000 13.487676 0.000000\n0.000000 3.677388 19.165368\nRb As H C N\n4 28 96 32 12\ndirect\n0.269935 0.931532 0.495112 Rb\n0.769935 0.068468 0.004888 Rb\n0.730065 0.068468 0.504888 Rb\n0.230065 0.931532 0.995112 Rb\n0.110516 0.182568 0.520392 As\n0.610516 0.817432 0.979608 As\n0.889484 0.817432 0.479608 As\n0.389484 0.182568 0.020392 As\n0.073353 0.335551 0.422996 As\n0.573353 0.664449 0.077004 As\n0.926647 0.664449 0.577004 As\n0.426647 0.335551 0.922996 As\n0.078118 0.160458 0.392617 As\n0.578118 0.839542 0.107383 As\n0.921882 0.839542 0.607383 As\n0.421882 0.160458 0.892617 As\n0.441433 0.243527 0.421822 As\n0.941433 0.756473 0.078178 As\n0.558567 0.756473 0.578178 As\n0.058567 0.243527 0.921822 As\n0.313569 0.141724 0.350910 As\n0.813569 0.858276 0.149090 As\n0.686431 0.858276 0.649090 As\n0.186431 0.141724 0.850910 As\n0.304266 0.401245 0.392867 As\n0.804266 0.598755 0.107133 As\n0.695734 0.598755 0.607133 As\n0.195734 0.401245 0.892867 As\n0.358903 0.172763 0.540161 As\n0.858903 0.827237 0.959839 As\n0.641097 0.827237 0.459839 As\n0.141097 0.172763 0.040161 As\n0.120286 0.824540 0.847070 H\n0.620286 0.175460 0.652930 H\n0.879714 0.175460 0.152930 H\n0.379714 0.824540 0.347070 H\n0.111870 0.955649 0.804934 H\n0.611870 0.044351 0.695066 H\n0.888130 0.044351 0.195066 H\n0.388130 0.955649 0.304934 H\n0.039193 0.858997 0.761864 H\n0.539193 0.141003 0.738136 H\n0.960807 0.141003 0.238136 H\n0.460807 0.858997 0.261864 H\n0.267947 0.707912 0.786009 H\n0.767947 0.292088 0.713991 H\n0.732053 0.292088 0.213991 H\n0.232053 0.707912 0.286009 H\n0.182429 0.760326 0.703878 H\n0.682429 0.239674 0.796122 H\n0.817571 0.239674 0.296122 H\n0.317571 0.760326 0.203878 H\n0.371412 0.764495 0.710464 H\n0.871412 0.235505 0.789536 H\n0.628588 0.235505 0.289536 H\n0.128588 0.764495 0.210464 H\n0.375380 0.816703 0.855987 H\n0.875380 0.183297 0.644013 H\n0.624620 0.183297 0.144013 H\n0.124620 0.816703 0.355987 H\n0.481382 0.866376 0.780392 H\n0.981382 0.133624 0.719608 H\n0.518618 0.133624 0.219608 H\n0.018618 0.866376 0.280392 H\n0.382950 0.951613 0.823747 H\n0.882950 0.048387 0.676253 H\n0.617050 0.048387 0.176253 H\n0.117050 0.951613 0.323747 H\n0.378016 0.946195 0.673591 H\n0.878016 0.053805 0.826409 H\n0.621984 0.053805 0.326409 H\n0.121984 0.946195 0.173591 H\n0.189793 0.940302 0.660564 H\n0.689793 0.059698 0.839436 H\n0.810207 0.059698 0.339436 H\n0.310207 0.940302 0.160564 H\n0.261179 0.024065 0.713898 H\n0.761179 0.975935 0.786102 H\n0.738821 0.975935 0.286102 H\n0.238821 0.024065 0.213898 H\n0.356706 0.578396 0.663689 H\n0.856706 0.421604 0.836311 H\n0.643294 0.421604 0.336311 H\n0.143294 0.578396 0.163689 H\n0.173663 0.563403 0.687182 H\n0.673663 0.436597 0.812818 H\n0.826337 0.436597 0.312818 H\n0.326337 0.563403 0.187182 H\n0.304679 0.503825 0.747700 H\n0.804679 0.496175 0.752300 H\n0.695321 0.496175 0.252300 H\n0.195321 0.503825 0.247700 H\n0.192926 0.492390 0.556810 H\n0.692926 0.507610 0.943190 H\n0.807074 0.507610 0.443190 H\n0.307074 0.492390 0.056810 H\n0.376370 0.516393 0.569990 H\n0.876370 0.483607 0.930010 H\n0.623630 0.483607 0.430010 H\n0.123630 0.516393 0.069990 H\n0.319313 0.391387 0.562037 H\n0.819313 0.608613 0.937963 H\n0.680687 0.608613 0.437963 H\n0.180687 0.391387 0.062037 H\n0.048625 0.439356 0.673835 H\n0.548625 0.560644 0.826165 H\n0.951375 0.560644 0.326165 H\n0.451375 0.439356 0.173835 H\n0.109907 0.335807 0.635388 H\n0.609907 0.664193 0.864612 H\n0.890093 0.664193 0.364612 H\n0.390093 0.335807 0.135388 H\n0.135535 0.332715 0.727940 H\n0.635535 0.667285 0.772060 H\n0.864465 0.667285 0.272060 H\n0.364465 0.332715 0.227940 H\n0.487087 0.398030 0.677684 H\n0.987087 0.601970 0.822316 H\n0.512913 0.601970 0.322316 H\n0.012913 0.398030 0.177684 H\n0.368257 0.345295 0.748796 H\n0.868257 0.654705 0.751204 H\n0.631743 0.654705 0.251204 H\n0.131743 0.345295 0.248796 H\n0.374674 0.292310 0.670047 H\n0.874674 0.707690 0.829953 H\n0.625326 0.707690 0.329953 H\n0.125326 0.292310 0.170047 H\n0.122992 0.877421 0.796681 C\n0.622992 0.122579 0.703319 C\n0.877008 0.122579 0.203319 C\n0.377008 0.877421 0.296681 C\n0.271521 0.767218 0.738995 C\n0.771521 0.232782 0.761005 C\n0.728479 0.232782 0.261005 C\n0.228479 0.767218 0.238995 C\n0.384054 0.876616 0.809309 C\n0.884054 0.123384 0.690691 C\n0.615946 0.123384 0.190691 C\n0.115946 0.876616 0.309309 C\n0.273815 0.950936 0.697471 C\n0.773815 0.049064 0.802529 C\n0.726185 0.049064 0.302529 C\n0.226185 0.950936 0.197471 C\n0.277450 0.526822 0.692058 C\n0.777450 0.473178 0.807942 C\n0.722550 0.473178 0.307942 C\n0.222550 0.526822 0.192058 C\n0.291242 0.460335 0.581398 C\n0.791242 0.539665 0.918602 C\n0.708758 0.539665 0.418602 C\n0.208758 0.460335 0.081398 C\n0.130128 0.381142 0.675681 C\n0.630128 0.618858 0.824319 C\n0.869872 0.618858 0.324319 C\n0.369872 0.381142 0.175681 C\n0.384656 0.361519 0.691831 C\n0.884656 0.638481 0.808169 C\n0.615344 0.638481 0.308169 C\n0.115344 0.361519 0.191831 C\n0.262276 0.868130 0.760995 N\n0.762276 0.131870 0.739005 N\n0.737724 0.131870 0.239005 N\n0.237724 0.868130 0.260995 N\n0.270599 0.433373 0.659939 N\n0.770599 0.566627 0.840061 N\n0.729401 0.566627 0.340061 N\n0.229401 0.433373 0.159939 N\n0.268880 0.668774 0.430627 N\n0.768880 0.331226 0.069373 N\n0.731120 0.331226 0.569373 N\n0.231120 0.668774 0.930627 N\n",
"nsites": 172,
"nelements": 5,
"elements": [
"Rb",
"As",
"H",
"C",
"N"
],
"chemical_system": "As-C-H-N-Rb",
"density": 2.0884126763858037,
"density_atomic": 0.07003212414889665,
"volume": 2456.0157512045116,
"volume_molar": 8.599111954959715,
"formula_full": "Rb4 As28 H96 C32 N12",
"formula_reduced": "RbAs7H24C8N3",
"formula_anonymous": "AB3C7D8E24",
"energy": -855.48980693,
"energy_per_atom": -4.9737779472674415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -851.1578069300001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.4421721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.690000Z",
"spacegroup": 14
},
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.61506706,
"band_gap": 0.7307000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-1202794",
"created_at": "2022-09-04T14:45:16.684635Z",
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{
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C\n0.681425 0.015761 0.232824 C\n0.318575 0.984239 0.767176 C\n0.741828 0.055353 0.294783 C\n0.258172 0.944647 0.705217 C\n0.436667 0.024893 0.748180 C\n0.563333 0.975107 0.251820 C\n0.147296 0.405561 0.276366 C\n0.852704 0.594439 0.723634 C\n0.564870 0.424961 0.366504 C\n0.435130 0.575039 0.633496 C\n0.170953 0.103545 0.295127 C\n0.829047 0.896455 0.704873 C\n0.774954 0.194141 0.354658 C\n0.225046 0.805859 0.645342 C\n0.519323 0.347716 0.036268 C\n0.480677 0.652284 0.963732 C\n0.449363 0.309518 0.482203 C\n0.550637 0.690482 0.517797 C\n0.334946 0.451331 0.100995 C\n0.665054 0.548669 0.899005 C\n0.338673 0.476547 0.318679 C\n0.661327 0.523453 0.681321 C\n0.078586 0.261640 0.223036 C\n0.921414 0.738360 0.776964 C\n0.695775 0.057499 0.154817 C\n0.304225 0.942501 0.845183 C\n0.671762 0.352301 0.136724 C\n0.328238 0.647699 0.863276 C\n0.381801 0.488568 0.239125 C\n0.618199 0.511432 0.760875 C\n0.430616 0.448326 0.383048 C\n0.569384 0.551674 0.616952 C\n0.491586 0.041080 0.462006 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0.264775 Cl\n0.036129 0.891850 0.039689 Cl\n0.963871 0.108150 0.960311 Cl\n0.081025 0.666312 0.459181 Cl\n0.918975 0.333688 0.540819 Cl\n0.171728 0.216987 0.845459 Cl\n0.828272 0.783013 0.154541 Cl\n0.069268 0.646757 0.055651 Cl\n0.930732 0.353243 0.944349 Cl\n0.289178 0.750186 0.142798 Cl\n0.710822 0.249814 0.857202 Cl\n0.167794 0.208586 0.650614 Cl\n0.832206 0.791414 0.349386 Cl\n",
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"elements": [
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"density": 1.9917477085735578,
"density_atomic": 0.0713746525985041,
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"updated_at": "2021-11-28T01:36:29.503000Z",
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{
"id": "mp-1197646",
"created_at": "2022-09-04T14:45:37.371763Z",
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0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 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"formula_full": "Ba24 Te40 Br8 O100",
"formula_reduced": "Ba6Te10Br2O25",
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"updated_at": "2021-11-28T01:37:03.923000Z",
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},
{
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H\n0.769585 0.866254 0.511542 H\n0.769585 0.366254 0.988458 H\n0.230415 0.133746 0.488458 H\n0.258286 0.999226 0.753879 Pd\n0.758283 0.501400 0.746438 Pd\n0.741714 0.500774 0.253879 Pd\n0.241717 0.998600 0.246438 Pd\n0.741714 0.000774 0.246121 Pd\n0.241717 0.498600 0.253562 Pd\n0.258286 0.499226 0.746121 Pd\n0.758283 0.001400 0.753562 Pd\n0.241244 0.133622 0.800535 O\n0.741381 0.366690 0.700113 O\n0.758756 0.366378 0.300535 O\n0.258619 0.133310 0.200113 O\n0.758756 0.866378 0.199465 O\n0.258619 0.633310 0.299887 O\n0.241244 0.633622 0.699465 O\n0.741381 0.866690 0.799887 O\n0.270285 0.432555 0.652809 O\n0.771069 0.067329 0.847194 O\n0.729715 0.067445 0.152809 O\n0.228931 0.432671 0.347194 O\n0.729715 0.567445 0.347191 O\n0.228931 0.932671 0.152806 O\n0.270285 0.932555 0.847191 O\n0.771069 0.567329 0.652806 O\n0.507206 0.246547 0.584952 O\n0.002863 0.256607 0.916196 O\n0.492794 0.253453 0.084952 O\n0.997137 0.243393 0.416196 O\n0.492794 0.753453 0.415048 O\n0.997137 0.743393 0.083804 O\n0.507206 0.746547 0.915048 O\n0.002863 0.756607 0.583804 O\n0.266096 0.066773 0.661361 O\n0.763007 0.435193 0.839505 O\n0.733904 0.433227 0.161361 O\n0.236993 0.064807 0.339505 O\n0.733904 0.933227 0.338639 O\n0.236993 0.564807 0.160495 O\n0.266096 0.566773 0.838639 O\n0.763007 0.935193 0.660495 O\n0.241796 0.366214 0.794227 O\n0.743268 0.134797 0.706264 O\n0.758204 0.133786 0.294227 O\n0.256732 0.365203 0.206264 O\n0.758204 0.633786 0.205773 O\n0.256732 0.865203 0.293736 O\n0.241796 0.866214 0.705773 O\n0.743268 0.634797 0.793736 O\n0.392619 0.376619 0.928568 O\n0.896125 0.126752 0.574630 O\n0.607381 0.123381 0.428568 O\n0.103875 0.373248 0.074630 O\n0.607381 0.623381 0.071432 O\n0.103875 0.873248 0.425370 O\n0.392619 0.876619 0.571432 O\n0.896125 0.626752 0.925370 O\n0.248702 0.565088 0.000432 O\n0.751298 0.934912 0.500432 O\n0.751298 0.434912 0.999568 O\n0.248702 0.065088 0.499568 O\n0.095724 0.264321 0.667386 O\n0.596164 0.236870 0.833054 O\n0.904276 0.235679 0.167386 O\n0.403836 0.263130 0.333054 O\n0.904276 0.735679 0.332614 O\n0.403836 0.763130 0.166946 O\n0.095724 0.764321 0.832614 O\n0.596164 0.736870 0.666946 O\n0.422395 0.092958 0.957310 O\n0.924162 0.407599 0.542509 O\n0.577605 0.407042 0.457310 O\n0.075838 0.092401 0.042509 O\n0.577605 0.907042 0.042690 O\n0.075838 0.592401 0.457491 O\n0.422395 0.592958 0.542690 O\n0.924162 0.907599 0.957491 O\n",
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"elements": [
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"density": 3.6694013964604086,
"density_atomic": 0.09043704586732366,
"volume": 1901.875479793246,
"volume_molar": 6.6589313065741065,
"formula_full": "Na4 Sr24 H68 Pd8 O68",
"formula_reduced": "NaSr6H17Pd2O17",
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"energy": -969.43053964,
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"total_magnetization": 2.27e-05,
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"updated_at": "2021-11-28T01:38:54.805000Z",
"spacegroup": 14
},
{
"id": "mp-704853",
"created_at": "2022-09-04T14:44:18.190063Z",
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"formula_full": "Cr4 Fe16 P8 C72 O72",
"formula_reduced": "CrFe4P2(CO)18",
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"energy": -1320.471004,
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"updated_at": "2021-11-28T01:36:38.496000Z",
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},
{
"id": "mp-686128",
"created_at": "2022-09-04T14:45:13.400265Z",
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O\n0.078030 0.077728 0.458938 O\n0.080197 0.670306 0.384901 O\n0.329169 0.923496 0.290481 O\n0.669227 0.081870 0.333376 O\n0.926409 0.309487 0.244326 O\n0.909722 0.945675 0.165310 O\n0.674359 0.672436 0.259220 O\n0.626830 0.628305 0.327071 O\n0.670069 0.079949 0.384767 O\n0.377001 0.376146 0.421332 O\n0.920863 0.334330 0.291271 O\n0.329646 0.922846 0.364853 O\n0.078046 0.672714 0.458938 O\n0.078633 0.079008 0.583877 O\n0.329055 0.328340 0.490159 O\n0.329854 0.921269 0.415955 O\n0.078577 0.671239 0.509867 O\n0.671034 0.079337 0.458780 O\n0.670046 0.671843 0.384765 O\n0.920653 0.324492 0.366296 O\n0.920854 0.914618 0.291271 O\n0.329034 0.921360 0.490158 O\n0.921041 0.330594 0.416133 O\n0.670391 0.079338 0.509896 O\n0.375541 0.374729 0.546874 O\n0.078634 0.671333 0.583877 O\n0.624799 0.625598 0.453001 O\n0.078956 0.079578 0.708868 O\n0.329493 0.328837 0.615136 O\n0.329875 0.920519 0.541139 O\n0.078789 0.671087 0.634880 O\n0.670550 0.079314 0.583849 O\n0.921606 0.327720 0.490367 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"elements": [
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"chemical_system": "Bi-O-Ru",
"density": 8.390758813418225,
"density_atomic": 0.07716207676767685,
"volume": 2229.0742707439763,
"volume_molar": 7.8045343156480085,
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"energy": -1222.07008075,
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"updated_at": "2021-11-28T01:36:58.985000Z",
"spacegroup": 8
},
{
"id": "mp-729152",
"created_at": "2022-09-04T14:40:12.368946Z",
"structure_string": "Si2 Mo24 H48 C12 N6 O80\n1.0\n9.785394 -8.349957 0.000000\n9.785394 8.349957 0.000000\n2.660307 0.000000 12.585646\nSi Mo H C N O\n2 24 48 12 6 80\ndirect\n0.765116 0.765116 0.765116 Si\n0.234884 0.234884 0.234884 Si\n0.746199 0.950787 0.950787 Mo\n0.950787 0.950787 0.746199 Mo\n0.950787 0.746199 0.950787 Mo\n0.253801 0.049213 0.049213 Mo\n0.049213 0.049213 0.253801 Mo\n0.049213 0.253801 0.049213 Mo\n0.550191 0.980575 0.755693 Mo\n0.980575 0.755693 0.550191 Mo\n0.755693 0.550191 0.980575 Mo\n0.980575 0.550191 0.755693 Mo\n0.550191 0.755693 0.980575 Mo\n0.755693 0.980575 0.550191 Mo\n0.449809 0.019425 0.244307 Mo\n0.019425 0.244307 0.449809 Mo\n0.244307 0.449809 0.019425 Mo\n0.019425 0.449809 0.244307 Mo\n0.449809 0.244307 0.019425 Mo\n0.244307 0.019425 0.449809 Mo\n0.579231 0.803960 0.579231 Mo\n0.803960 0.579231 0.579231 Mo\n0.579231 0.579231 0.803960 Mo\n0.420769 0.196040 0.420769 Mo\n0.196040 0.420769 0.420769 Mo\n0.420769 0.420769 0.196040 Mo\n0.691060 0.170438 0.790391 H\n0.170438 0.790391 0.691060 H\n0.790391 0.691060 0.170438 H\n0.170438 0.691060 0.790391 H\n0.691060 0.790391 0.170438 H\n0.790391 0.170438 0.691060 H\n0.308940 0.829562 0.209609 H\n0.829562 0.209609 0.308940 H\n0.209609 0.308940 0.829562 H\n0.829562 0.308940 0.209609 H\n0.308940 0.209609 0.829562 H\n0.209609 0.829562 0.308940 H\n0.626948 0.243915 0.626948 H\n0.243915 0.626948 0.626948 H\n0.626948 0.626948 0.243915 H\n0.373052 0.756085 0.373052 H\n0.756085 0.373052 0.373052 H\n0.373052 0.373052 0.756085 H\n0.716192 0.342096 0.608412 H\n0.342096 0.608412 0.716192 H\n0.608412 0.716192 0.342096 H\n0.342096 0.716192 0.608412 H\n0.716192 0.608412 0.342096 H\n0.608412 0.342096 0.716192 H\n0.283808 0.657904 0.391588 H\n0.657904 0.391588 0.283808 H\n0.391588 0.283808 0.657904 H\n0.657904 0.283808 0.391588 H\n0.283808 0.391588 0.657904 H\n0.391588 0.657904 0.283808 H\n0.846123 0.212724 0.846123 H\n0.212724 0.846123 0.846123 H\n0.846123 0.846123 0.212724 H\n0.153877 0.787276 0.153877 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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 3.161102770463274,
"density_atomic": 0.08362967005718948,
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"volume_molar": 7.200961998154251,
"formula_full": "Si2 Mo24 H48 C12 N6 O80",
"formula_reduced": "SiMo12H24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1220.40496328,
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"updated_at": "2021-11-28T01:34:47.081000Z",
"spacegroup": 166
},
{
"id": "mp-685698",
"created_at": "2022-09-04T14:43:47.988224Z",
"structure_string": "Re32 Pb32 O108\n1.0\n6.483094 -0.000015 3.743017\n2.161012 6.112275 3.743026\n0.011335 0.008101 59.868646\nRe Pb O\n32 32 108\ndirect\n0.500628 0.500606 0.999765 Re\n0.500253 0.500224 0.062459 Re\n0.499723 0.499725 0.125101 Re\n0.499487 0.000098 0.187616 Re\n0.500224 0.999876 0.062459 Re\n0.999855 0.500215 0.062461 Re\n0.499475 0.499468 0.187618 Re\n0.500231 -0.000098 0.312456 Re\n0.500076 0.500032 0.249982 Re\n0.000102 0.499476 0.187619 Re\n0.500211 0.500229 0.312457 Re\n0.500000 0.500027 0.374994 Re\n-0.000094 0.500225 0.312455 Re\n0.498448 0.498433 0.437989 Re\n0.498452 0.999208 0.437989 Re\n0.499776 -0.000540 0.562622 Re\n0.499380 0.499369 0.500231 Re\n0.999191 0.498452 0.437990 Re\n0.499785 0.499778 0.562622 Re\n0.500058 0.500057 0.624981 Re\n-0.000544 0.499778 0.562622 Re\n0.500097 0.500107 0.687494 Re\n0.499887 -0.000055 0.812532 Re\n0.499836 0.499872 0.750052 Re\n0.500098 -0.000143 0.687491 Re\n-0.000140 0.500095 0.687493 Re\n0.499893 0.499913 0.812530 Re\n0.500382 0.500353 0.874861 Re\n0.501436 0.000848 0.937036 Re\n-0.000042 0.499897 0.812531 Re\n0.501410 0.501419 0.937041 Re\n0.000843 0.501427 0.937040 Re\n0.001097 0.001115 0.000305 Pb\n0.001112 0.495363 0.000303 Pb\n0.495335 0.001123 0.000305 Pb\n0.001985 0.002015 0.125309 Pb\n0.001566 0.001634 0.061899 Pb\n0.493505 0.002024 0.125307 Pb\n0.002169 0.002124 0.250231 Pb\n0.493875 0.002139 0.250229 Pb\n0.002315 0.002336 0.186625 Pb\n0.002000 0.493515 0.125308 Pb\n0.006336 0.006355 0.435124 Pb\n0.494995 -0.000155 0.375662 Pb\n-0.002424 -0.002420 0.500546 Pb\n0.002121 0.002129 0.311699 Pb\n0.002148 0.493903 0.250228 Pb\n0.998539 0.998558 0.563047 Pb\n-0.002400 0.500460 0.500548 Pb\n-0.000164 -0.000146 0.375666 Pb\n0.500450 -0.002397 0.500549 Pb\n-0.000157 0.495001 0.375663 Pb\n0.499749 0.000115 0.624997 Pb\n0.000674 0.000558 0.812269 Pb\n0.000172 0.000148 0.624996 Pb\n0.500238 0.999755 0.750052 Pb\n0.001662 0.001668 0.874404 Pb\n0.000142 0.499765 0.624994 Pb\n0.999830 0.999485 0.750033 Pb\n0.501428 0.001662 0.874401 Pb\n0.999690 0.500351 0.750033 Pb\n0.999892 0.999734 0.687584 Pb\n0.001684 0.501462 0.874401 Pb\n0.001068 0.001072 0.937100 Pb\n0.183730 0.566787 0.022837 O\n0.183172 0.183176 0.070738 O\n0.566772 0.183732 0.022838 O\n0.183167 0.567751 0.070739 O\n0.566785 0.566776 0.022838 O\n0.567750 0.183173 0.070738 O\n0.433676 0.433675 0.102022 O\n0.433800 0.813893 0.054802 O\n0.183244 0.183242 0.195844 O\n0.181728 0.567839 0.147824 O\n0.813893 0.433782 0.054803 O\n0.433678 0.816477 0.102021 O\n0.183243 0.566775 0.195842 O\n0.567848 0.181730 0.147822 O\n0.816481 0.433670 0.102023 O\n0.813888 0.813897 0.054803 O\n0.566792 0.183223 0.195845 O\n0.567849 0.567834 0.147823 O\n0.435669 0.435685 0.226808 O\n0.182577 0.182569 0.320856 O\n0.434715 0.815883 0.179191 O\n0.183399 0.566570 0.272934 O\n0.815875 0.434736 0.179190 O\n0.875525 0.875529 0.109175 O\n0.435674 0.814178 0.226809 O\n0.566535 0.183415 0.272938 O\n0.182557 0.568021 0.320858 O\n0.814162 0.435700 0.226804 O\n0.815874 0.815875 0.179189 O\n0.567999 0.182567 0.320858 O\n0.566529 0.566561 0.272937 O\n0.434662 0.434657 0.351858 O\n0.179909 0.569970 0.397518 O\n0.434541 0.815525 0.304302 O\n0.190326 0.190325 0.444599 O\n0.815544 0.434511 0.304300 O\n0.875065 0.875088 0.234348 O\n0.569991 0.179910 0.397518 O\n0.129793 0.129795 0.513825 O\n0.434680 0.815813 0.351856 O\n0.190321 0.562559 0.444600 O\n0.815830 0.434644 0.351859 O\n0.562561 0.190328 0.444599 O\n0.815532 0.815535 0.304302 O\n0.569979 0.569990 0.397517 O\n0.439592 0.439584 0.476281 O\n0.184720 0.562682 0.523739 O\n0.436435 0.817121 0.428666 O\n0.185071 0.185072 0.570865 O\n0.562683 0.184721 0.523738 O\n0.817116 0.436428 0.428668 O\n0.874823 0.874825 0.359440 O\n0.439593 0.810571 0.476279 O\n0.125175 0.125150 0.640561 O\n0.185064 0.562934 0.570867 O\n0.810565 0.439598 0.476279 O\n0.562681 0.562685 0.523740 O\n0.817115 0.817118 0.428667 O\n0.562941 0.185056 0.570868 O\n0.436649 0.813188 0.554622 O\n0.436856 0.436849 0.601710 O\n0.187644 0.187645 0.695203 O\n0.186306 0.563353 0.648374 O\n0.813181 0.436668 0.554622 O\n0.892764 0.892777 0.477711 O\n0.187643 0.563091 0.695203 O\n0.563353 0.186287 0.648372 O\n0.124835 0.124813 0.765691 O\n0.436861 0.812619 0.601711 O\n0.813182 0.813183 0.554622 O\n0.812606 0.436860 0.601709 O\n0.563086 0.187645 0.695203 O\n0.563359 0.563368 0.648372 O\n0.436730 0.436721 0.726619 O\n0.186342 0.186342 0.820502 O\n0.437019 0.812424 0.679767 O\n0.187309 0.563007 0.773335 O\n0.812412 0.437040 0.679767 O\n0.186347 0.563310 0.820499 O\n0.562988 0.187310 0.773335 O\n0.875901 0.875901 0.609034 O\n0.119968 0.119961 0.892511 O\n0.436714 0.813599 0.726619 O\n0.812421 0.812426 0.679766 O\n0.813598 0.436734 0.726619 O\n0.563298 0.186344 0.820501 O\n0.563002 0.563004 0.773335 O\n0.436708 0.814756 0.804222 O\n0.181153 0.181160 0.946700 O\n0.437220 0.437235 0.851351 O\n0.189937 0.559166 0.898968 O\n0.814732 0.436742 0.804224 O\n0.874944 0.874936 0.734398 O\n0.181150 0.564091 0.946701 O\n0.559138 0.189960 0.898972 O\n0.437212 0.814744 0.851353 O\n0.814734 0.814733 0.804224 O\n0.564064 0.181164 0.946701 O\n0.814744 0.437223 0.851350 O\n0.559142 0.559159 0.898970 O\n0.434449 0.434424 0.976857 O\n0.437758 0.811518 0.929900 O\n0.811537 0.437732 0.929899 O\n0.873731 0.873727 0.859853 O\n0.434454 0.816253 0.976855 O\n0.816263 0.434436 0.976857 O\n0.811527 0.811529 0.929899 O\n0.857087 0.857100 0.991091 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "O-Pb-Re",
"density": 10.022737575764747,
"density_atomic": 0.07251284112380976,
"volume": 2371.993668077686,
"volume_molar": 8.304930087786364,
"formula_full": "Re32 Pb32 O108",
"formula_reduced": "Re8Pb8O27",
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"energy": -1351.91570083,
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"energy_uncorrected": -1277.71970083,
"band_gap": 0.0,
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"total_magnetization": 42.4287226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
},
{
"id": "mp-684065",
"created_at": "2022-09-04T14:40:18.524010Z",
"structure_string": "Ti20 B48 O104\n1.0\n-5.649600 5.649600 11.119863\n5.649600 -5.649600 11.119863\n5.649600 5.649600 -11.119863\nTi B O\n20 48 104\ndirect\n0.758999 0.096963 0.021205 Ti\n0.846963 0.325758 0.837964 Ti\n0.174242 0.653037 0.162036 Ti\n0.903037 0.924242 0.662036 Ti\n0.762206 0.424242 0.021205 Ti\n0.487794 0.008999 0.162036 Ti\n0.258999 0.237794 0.662036 Ti\n0.491001 0.012206 0.837964 Ti\n0.250000 0.250000 0.000000 Ti\n0.262206 0.241001 0.337964 Ti\n0.075758 0.737794 0.978795 Ti\n0.987794 0.825758 0.478795 Ti\n0.403037 0.741001 0.978795 Ti\n0.500000 0.000000 0.500000 Ti\n0.346963 0.508999 0.521205 Ti\n0.000000 0.500000 0.500000 Ti\n0.991001 0.153037 0.478795 Ti\n0.575758 0.596963 0.337964 Ti\n0.674242 0.512206 0.521205 Ti\n0.750000 0.750000 0.000000 Ti\n0.285979 0.946243 0.484655 B\n0.211959 0.523279 0.820094 B\n0.364342 0.691091 0.140036 B\n0.196243 0.035979 0.984655 B\n0.775694 0.635658 0.326750 B\n0.198675 0.714021 0.660264 B\n0.885658 0.525694 0.826750 B\n0.696243 0.711588 0.160264 B\n0.051055 0.191091 0.326750 B\n0.641865 0.453185 0.679906 B\n0.461588 0.801325 0.515345 B\n0.046815 0.858135 0.320094 B\n0.053757 0.538412 0.339736 B\n0.788412 0.803757 0.839736 B\n0.108135 0.796815 0.820094 B\n0.288412 0.448675 0.984655 B\n0.608135 0.788041 0.311320 B\n0.038041 0.358135 0.811320 B\n0.538041 0.726721 0.679906 B\n0.785979 0.301325 0.339736 B\n0.141865 0.461959 0.188680 B\n0.198945 0.025694 0.640036 B\n0.711959 0.891865 0.688680 B\n0.773279 0.961959 0.320094 B\n0.961588 0.446243 0.660264 B\n0.703185 0.391865 0.179906 B\n0.808909 0.135658 0.859964 B\n0.385658 0.558909 0.359964 B\n0.698675 0.038412 0.484655 B\n0.698945 0.058909 0.173250 B\n0.273279 0.953185 0.811320 B\n0.476721 0.296815 0.688680 B\n0.974306 0.614342 0.173250 B\n0.976721 0.288041 0.179906 B\n0.964021 0.948675 0.160264 B\n0.051325 0.211588 0.015345 B\n0.474306 0.301055 0.359964 B\n0.203185 0.023279 0.311320 B\n0.551055 0.224306 0.859964 B\n0.308909 0.448945 0.673250 B\n0.864342 0.724306 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O\n0.664520 0.339442 0.020799 O\n0.431357 0.606279 0.520799 O\n0.931357 0.410558 0.825078 O\n0.905847 0.405847 0.500000 O\n0.311828 0.994465 0.636172 O\n0.094153 0.594153 0.500000 O\n0.660558 0.681357 0.325078 O\n0.160558 0.835480 0.979201 O\n0.197491 0.486100 0.681367 O\n0.318643 0.643721 0.979201 O\n0.155847 0.155847 0.000000 O\n0.324344 0.688172 0.682637 O\n",
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"elements": [
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"B",
"O"
],
"chemical_system": "B-O-Ti",
"density": 3.672927473986894,
"density_atomic": 0.12115284541398912,
"volume": 1419.6942664636726,
"volume_molar": 4.970696923726269,
"formula_full": "Ti20 B48 O104",
"formula_reduced": "Ti5(B6O13)2",
"formula_anonymous": "A5B12C26",
"energy": -1499.19536635,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.785000Z",
"spacegroup": 142
}
]
}