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{
"id": "mp-766087",
"created_at": "2022-09-04T14:40:52.737020Z",
"structure_string": "Li4 Ni4 P8 O28\n1.0\n5.108577 0.000000 0.000000\n0.000000 8.284598 0.000000\n0.000000 4.920243 12.841165\nLi Ni P O\n4 4 8 28\ndirect\n0.515228 0.431583 0.840295 Li\n0.927435 0.986442 0.162629 Li\n0.072565 0.986442 0.662629 Li\n0.484772 0.431583 0.340295 Li\n0.993178 0.717676 0.358058 Ni\n0.006822 0.717676 0.858058 Ni\n0.518560 0.266527 0.138855 Ni\n0.481440 0.266527 0.638855 Ni\n0.025353 0.304862 0.977764 P\n0.457529 0.821470 0.199646 P\n0.512926 0.701626 0.520962 P\n0.542471 0.821470 0.699646 P\n0.980340 0.173424 0.308894 P\n0.974647 0.304862 0.477764 P\n0.019660 0.173424 0.808894 P\n0.487074 0.701626 0.020962 P\n0.981880 0.151068 0.928306 O\n0.276804 0.274433 0.772340 O\n0.788014 0.275581 0.745678 O\n0.460316 0.521703 0.600445 O\n0.320935 0.317989 0.992540 O\n0.800023 0.710062 0.486890 O\n0.899613 0.466065 0.898236 O\n0.326917 0.761562 0.429885 O\n0.520756 0.005054 0.193143 O\n0.361873 0.687111 0.774639 O\n0.958787 0.991923 0.304653 O\n0.835494 0.778126 0.715789 O\n0.476540 0.834936 0.580618 O\n0.878245 0.230496 0.080335 O\n0.673083 0.761562 0.929885 O\n0.018120 0.151068 0.428306 O\n0.723196 0.274433 0.272340 O\n0.479244 0.005054 0.693143 O\n0.211986 0.275581 0.245678 O\n0.041213 0.991923 0.804653 O\n0.121755 0.230496 0.580335 O\n0.539684 0.521703 0.100445 O\n0.679065 0.317989 0.492540 O\n0.199977 0.710062 0.986890 O\n0.100387 0.466065 0.398236 O\n0.638127 0.687111 0.274639 O\n0.164506 0.778126 0.215789 O\n0.523460 0.834936 0.080618 O\n",
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{
"id": "mp-1181854",
"created_at": "2022-09-04T14:40:40.306871Z",
"structure_string": "Hf8 Pb8 O24\n1.0\n5.819735 0.000000 0.000000\n0.000000 11.475254 0.000000\n0.000000 0.000000 9.210148\nHf Pb O\n8 8 24\ndirect\n0.753824 0.377225 0.216595 Hf\n0.246176 0.622775 0.216595 Hf\n0.253824 0.122775 0.783404 Hf\n0.746176 0.877225 0.783404 Hf\n0.246176 0.622775 0.783404 Hf\n0.753824 0.377225 0.783404 Hf\n0.746176 0.877225 0.216595 Hf\n0.253824 0.122775 0.216595 Hf\n0.256536 0.363616 0.000000 Pb\n0.743464 0.636384 0.000000 Pb\n0.756536 0.136384 0.000000 Pb\n0.243464 0.863616 0.000000 Pb\n0.249715 0.390690 0.500000 Pb\n0.750285 0.609310 0.500000 Pb\n0.749715 0.109310 0.500000 Pb\n0.250285 0.890690 0.500000 Pb\n0.762045 0.406428 0.000000 O\n0.237955 0.593572 0.000000 O\n0.262045 0.093572 0.000000 O\n0.737955 0.906428 0.000000 O\n0.502109 0.250588 0.500000 O\n0.497891 0.749412 0.500000 O\n0.002109 0.249412 0.500000 O\n0.997891 0.750588 0.500000 O\n0.510316 0.247883 0.179360 O\n0.489684 0.752117 0.179360 O\n0.010316 0.252117 0.820640 O\n0.989684 0.747883 0.820640 O\n0.489684 0.752117 0.820640 O\n0.510316 0.247883 0.820640 O\n0.989684 0.747883 0.179360 O\n0.010316 0.252117 0.179360 O\n0.500000 0.000000 0.266265 O\n0.000000 0.500000 0.733735 O\n0.500000 0.000000 0.733735 O\n0.000000 0.500000 0.266265 O\n0.500000 0.500000 0.251713 O\n0.000000 0.000000 0.748287 O\n0.500000 0.500000 0.748287 O\n0.000000 0.000000 0.251713 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Hf-O-Pb",
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"volume": 615.0807367548509,
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"formula_full": "Hf8 Pb8 O24",
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"spacegroup": 55
},
{
"id": "mp-1232048",
"created_at": "2022-09-04T14:40:43.611511Z",
"structure_string": "Nd4 Mg2 Se8\n1.0\n-4.369662 4.369662 4.607561\n4.369662 -4.369662 4.607561\n4.369662 4.369662 -4.607561\nNd Mg Se\n4 2 8\ndirect\n0.875000 0.754422 0.379422 Nd\n0.504422 0.125000 0.879422 Nd\n0.375000 0.495578 0.620578 Nd\n0.245578 0.625000 0.120578 Nd\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506557 0.376272 0.266323 Se\n0.759766 0.493443 0.869715 Se\n0.109949 0.240234 0.733677 Se\n0.623728 0.890051 0.130285 Se\n0.243443 0.009766 0.369715 Se\n0.990234 0.359949 0.233677 Se\n0.640051 0.873728 0.630285 Se\n0.126272 0.756557 0.766323 Se\n",
"nsites": 14,
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"elements": [
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"Mg",
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],
"chemical_system": "Mg-Nd-Se",
"density": 5.932622716996774,
"density_atomic": 0.03978334178514246,
"volume": 351.90608359673945,
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"formula_full": "Nd4 Mg2 Se8",
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"spacegroup": 122
},
{
"id": "mp-1215091",
"created_at": "2022-09-04T14:40:53.411476Z",
"structure_string": "Ca4 Al4 Si12 Sn2 H12 O44\n1.0\n7.672671 0.000000 -1.921691\n0.000000 7.878579 0.000000\n-0.961688 0.000000 15.989410\nCa Al Si Sn H O\n4 4 12 2 12 44\ndirect\n0.506293 0.310631 0.204617 Ca\n0.493707 0.689369 0.795384 Ca\n0.493707 0.810631 0.295384 Ca\n0.506293 0.189369 0.704616 Ca\n0.159211 0.525184 0.253010 Al\n0.840789 0.474816 0.746990 Al\n0.840789 0.025184 0.246990 Al\n0.159211 0.974816 0.753010 Al\n0.749277 0.171964 0.053811 Si\n0.250723 0.828036 0.946189 Si\n0.250723 0.671964 0.446189 Si\n0.749277 0.328036 0.553811 Si\n0.199531 0.199030 0.002495 Si\n0.800469 0.800970 0.997505 Si\n0.800469 0.699030 0.497505 Si\n0.199531 0.300970 0.502495 Si\n0.148960 0.144094 0.323886 Si\n0.851040 0.855906 0.676114 Si\n0.851040 0.644094 0.176114 Si\n0.148960 0.355906 0.823886 Si\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.618422 0.459890 0.379950 H\n0.381578 0.540110 0.620050 H\n0.381578 0.959890 0.120050 H\n0.618422 0.040110 0.879950 H\n0.272872 0.618856 0.131950 H\n0.727128 0.381144 0.868050 H\n0.727128 0.118856 0.368050 H\n0.272872 0.881144 0.631950 H\n0.241497 0.030506 0.159816 H\n0.758503 0.969494 0.840184 H\n0.758503 0.530506 0.340184 H\n0.241497 0.469494 0.659816 H\n0.215272 0.306054 0.273880 O\n0.784728 0.693946 0.726120 O\n0.784728 0.806054 0.226120 O\n0.215272 0.193946 0.773880 O\n0.311025 0.591227 0.194384 O\n0.688975 0.408773 0.805616 O\n0.688975 0.091227 0.305616 O\n0.311025 0.908773 0.694384 O\n0.283733 0.011724 0.996804 O\n0.716267 0.988276 0.003196 O\n0.716267 0.511724 0.503196 O\n0.283733 0.488276 0.496804 O\n0.086039 0.234059 0.406831 O\n0.913961 0.765941 0.593169 O\n0.913961 0.734059 0.093169 O\n0.086039 0.265941 0.906831 O\n0.325257 0.021193 0.368973 O\n0.674743 0.978807 0.631027 O\n0.674743 0.521193 0.131027 O\n0.325257 0.478807 0.868973 O\n0.348045 0.334036 0.055601 O\n0.651955 0.665964 0.944399 O\n0.651955 0.834036 0.444399 O\n0.348045 0.165964 0.555601 O\n0.368076 0.998165 0.176494 O\n0.631924 0.001835 0.823506 O\n0.631924 0.498165 0.323506 O\n0.368076 0.501835 0.676494 O\n0.723320 0.145114 0.149718 O\n0.276680 0.854886 0.850282 O\n0.276680 0.645114 0.350282 O\n0.723320 0.354886 0.649718 O\n0.376554 0.707440 0.020810 O\n0.623446 0.292560 0.979190 O\n0.623446 0.207440 0.479190 O\n0.376554 0.792560 0.520810 O\n0.947643 0.267728 0.065546 O\n0.052357 0.732272 0.934454 O\n0.052357 0.767728 0.434454 O\n0.947643 0.232272 0.565546 O\n0.079719 0.133948 0.068382 O\n0.920281 0.866052 0.931618 O\n0.920281 0.633948 0.431618 O\n0.079719 0.366052 0.568382 O\n",
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],
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"density": 2.718888918792693,
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"volume": 951.9956078057962,
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"formula_full": "Ca4 Al4 Si12 Sn2 H12 O44",
"formula_reduced": "Ca2Al2Si6Sn(H3O11)2",
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"spacegroup": 14
},
{
"id": "mp-510128",
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"structure_string": "U4 H8 O16\n1.0\n5.911891 0.000000 0.000000\n0.000000 6.171619 0.000000\n0.000000 0.000000 9.884985\nU H O\n4 8 16\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.163379 0.337020 0.172706 H\n0.663379 0.162980 0.827294 H\n0.836621 0.837020 0.327294 H\n0.336621 0.662980 0.672706 H\n0.836621 0.662980 0.827294 H\n0.336621 0.837020 0.172706 H\n0.163379 0.162980 0.672706 H\n0.663379 0.337020 0.327294 H\n0.129090 0.466640 0.333144 O\n0.629090 0.033360 0.666856 O\n0.870910 0.966640 0.166856 O\n0.370910 0.533360 0.833144 O\n0.870910 0.533360 0.666856 O\n0.370910 0.966640 0.333144 O\n0.129090 0.033360 0.833144 O\n0.629090 0.466640 0.166856 O\n0.191913 0.297430 0.076594 O\n0.691913 0.202570 0.923406 O\n0.808087 0.797430 0.423406 O\n0.308087 0.702570 0.576594 O\n0.808087 0.702570 0.923406 O\n0.308087 0.797430 0.076594 O\n0.191913 0.202570 0.576594 O\n0.691913 0.297430 0.423406 O\n",
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{
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"structure_string": "Li4 Fe4 P16 O48\n1.0\n9.099497 0.000000 0.000000\n0.000000 9.494020 0.000000\n0.000000 0.000000 10.500899\nLi Fe P O\n4 4 16 48\ndirect\n0.853044 0.752206 0.309936 Li\n0.353044 0.747794 0.690064 Li\n0.146956 0.252206 0.190064 Li\n0.646956 0.247794 0.809936 Li\n0.498799 0.737398 0.286210 Fe\n0.001201 0.262602 0.786210 Fe\n0.501201 0.237398 0.213790 Fe\n0.998799 0.762602 0.713790 Fe\n0.500455 0.515758 0.017646 P\n0.796958 0.530688 0.894288 P\n0.999545 0.484242 0.517646 P\n0.197121 0.543862 0.888681 P\n0.505163 0.950987 0.887302 P\n0.697121 0.956138 0.111319 P\n0.296958 0.969312 0.105712 P\n0.000455 0.984242 0.982354 P\n0.499545 0.015758 0.482354 P\n0.203042 0.030688 0.605712 P\n0.802879 0.043862 0.611319 P\n0.994837 0.049013 0.387302 P\n0.494837 0.450987 0.612698 P\n0.302879 0.456138 0.388681 P\n0.703042 0.469312 0.394288 P\n0.005163 0.549013 0.112698 P\n0.874591 0.113724 0.489169 O\n0.992017 0.637144 0.555918 O\n0.850293 0.634219 0.796061 O\n0.995769 0.649951 0.219388 O\n0.495769 0.850049 0.780612 O\n0.678193 0.852518 0.220542 O\n0.350293 0.865781 0.203939 O\n0.492017 0.862856 0.444082 O\n0.000765 0.876572 0.877951 O\n0.174840 0.876437 0.637475 O\n0.625409 0.886276 0.989169 O\n0.855441 0.895919 0.636015 O\n0.966495 0.896873 0.373074 O\n0.352520 0.927943 0.968262 O\n0.124889 0.948200 0.086229 O\n0.866394 0.957095 0.077315 O\n0.633606 0.042905 0.577315 O\n0.375111 0.051800 0.586229 O\n0.147480 0.072057 0.468262 O\n0.533505 0.103127 0.873074 O\n0.644559 0.104081 0.136015 O\n0.178193 0.647482 0.779458 O\n0.325160 0.123563 0.137475 O\n0.499235 0.123428 0.377951 O\n0.007983 0.137144 0.944082 O\n0.149707 0.134219 0.703939 O\n0.821807 0.147482 0.720542 O\n0.004231 0.149951 0.280612 O\n0.504231 0.350049 0.719388 O\n0.321807 0.352518 0.279458 O\n0.649707 0.365781 0.296061 O\n0.507983 0.362856 0.055918 O\n0.999235 0.376572 0.622049 O\n0.825160 0.376437 0.862525 O\n0.374591 0.386276 0.510831 O\n0.144559 0.395919 0.863985 O\n0.033505 0.396873 0.126926 O\n0.647480 0.427943 0.531738 O\n0.875111 0.448200 0.413771 O\n0.133606 0.457095 0.422685 O\n0.366394 0.542905 0.922685 O\n0.624889 0.551800 0.913771 O\n0.852520 0.572057 0.031738 O\n0.466495 0.603127 0.626926 O\n0.355441 0.604081 0.363985 O\n0.500765 0.623428 0.122049 O\n0.674840 0.623563 0.362525 O\n0.125409 0.613724 0.010831 O\n",
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},
{
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"structure_string": "Fe2 Pb3 W1 O9\n1.0\n4.021153 -0.000025 4.021126\n0.000011 4.021295 4.021090\n-4.031917 -4.032132 4.031915\nFe Pb W O\n2 3 1 9\ndirect\n0.666670 0.666648 0.166655 Fe\n0.999984 0.000013 0.499993 Fe\n0.333185 0.333214 0.333401 Pb\n0.666657 0.666683 0.623338 Pb\n0.000073 0.000000 0.043329 Pb\n0.333377 0.333396 0.833351 W\n0.333340 0.833350 0.333341 O\n0.833317 0.833338 0.333328 O\n0.833384 0.333358 0.333316 O\n0.655784 0.172081 0.670057 O\n0.010898 0.494541 0.996621 O\n0.172135 0.172126 0.670037 O\n0.494554 0.494573 0.996577 O\n0.172133 0.655758 0.670049 O\n0.494511 0.010920 0.996609 O\n",
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"created_at": "2022-09-04T14:40:52.910048Z",
"structure_string": "Ba1 Mg14 V1 O16\n1.0\n8.754477 0.000000 0.000000\n0.000000 8.754477 0.000000\n0.000000 0.000000 4.502338\nBa Mg V O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249022 0.500000 Mg\n0.000000 0.750978 0.500000 Mg\n0.500000 0.235453 0.500000 Mg\n0.500000 0.764547 0.500000 Mg\n0.249022 0.000000 0.500000 Mg\n0.235453 0.500000 0.500000 Mg\n0.750978 0.000000 0.500000 Mg\n0.764547 0.500000 0.500000 Mg\n0.241912 0.241912 0.000000 Mg\n0.241912 0.758088 0.000000 Mg\n0.758088 0.241912 0.000000 Mg\n0.758088 0.758088 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.249044 0.000000 0.000000 O\n0.219576 0.500000 0.000000 O\n0.750956 0.000000 0.000000 O\n0.780424 0.500000 0.000000 O\n0.249164 0.249164 0.500000 O\n0.249164 0.750836 0.500000 O\n0.750836 0.249164 0.500000 O\n0.750836 0.750836 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.249044 0.000000 O\n0.000000 0.750956 0.000000 O\n0.500000 0.219576 0.000000 O\n0.500000 0.780424 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"V",
"O"
],
"chemical_system": "Ba-Mg-O-V",
"density": 3.775370139460645,
"density_atomic": 0.09273666439582723,
"volume": 345.06309029419725,
"volume_molar": 6.493807815100768,
"formula_full": "Ba1 Mg14 V1 O16",
"formula_reduced": "BaMg14VO16",
"formula_anonymous": "ABC14D16",
"energy": -202.01748269,
"energy_per_atom": -6.3130463340625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.32548269,
"band_gap": 4.7479000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.922000Z",
"spacegroup": 123
}
]
}