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{
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"results": [
{
"id": "mp-1228503",
"created_at": "2022-09-04T14:45:16.821726Z",
"structure_string": "Ba4 Pr2 Nb2 Cu4 O16\n1.0\n-2.826162 2.826162 12.256132\n2.826162 -2.826162 12.256132\n2.826162 2.826162 -12.256132\nBa Pr Nb Cu O\n4 2 2 4 16\ndirect\n0.901504 0.401504 0.500000 Ba\n0.401504 0.901504 0.500000 Ba\n0.098496 0.598496 0.500000 Ba\n0.598496 0.098496 0.500000 Ba\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.320599 0.320599 0.000000 Cu\n0.820599 0.820599 0.000000 Cu\n0.679401 0.679401 0.000000 Cu\n0.179401 0.179401 0.000000 Cu\n0.290609 0.790609 0.081217 O\n0.709391 0.209391 0.918783 O\n0.790609 0.709391 0.500000 O\n0.209391 0.290609 0.500000 O\n0.418404 0.418404 0.000000 O\n0.918404 0.918404 0.000000 O\n0.581596 0.581596 0.000000 O\n0.081596 0.081596 0.000000 O\n0.061671 0.561671 0.996814 O\n0.564856 0.064856 0.003186 O\n0.561671 0.564856 0.500000 O\n0.064856 0.061671 0.500000 O\n0.938329 0.438329 0.003186 O\n0.435144 0.935144 0.996814 O\n0.438329 0.435144 0.500000 O\n0.935144 0.938329 0.500000 O\n",
"nsites": 28,
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"elements": [
"Ba",
"Pr",
"Nb",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nb-O-Pr",
"density": 6.476077285414362,
"density_atomic": 0.07150732056204251,
"volume": 391.5683006987532,
"volume_molar": 8.421712228435352,
"formula_full": "Ba4 Pr2 Nb2 Cu4 O16",
"formula_reduced": "Ba2PrNb(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -208.20963621,
"energy_per_atom": -7.436058436071429,
"energy_above_hull": null,
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"energy_uncorrected": -197.21763621,
"band_gap": 0.0,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.969000Z",
"spacegroup": 140
},
{
"id": "mp-769531",
"created_at": "2022-09-04T14:45:26.286503Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.351949 0.000000 0.000000\n-1.996010 -8.230808 0.000000\n-0.297829 0.069758 -8.969937\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.618151 0.617069 0.763352 Na\n0.386239 0.874895 0.759216 Na\n0.107464 0.139920 0.754182 Na\n0.892536 0.860080 0.245818 Na\n0.613761 0.125105 0.240784 Na\n0.381849 0.382931 0.236648 Na\n0.528282 0.267196 0.658111 Mn\n0.018172 0.761477 0.647665 Mn\n0.471718 0.732804 0.341889 Mn\n0.981828 0.238523 0.352335 Mn\n0.733706 0.970995 0.574227 P\n0.230514 0.488676 0.573533 P\n0.769486 0.511324 0.426467 P\n0.266294 0.029005 0.425773 P\n0.994685 0.739906 0.919397 C\n0.488078 0.241666 0.925329 C\n0.511922 0.758334 0.074671 C\n0.005315 0.260094 0.080603 C\n0.530774 0.771380 0.937514 O\n0.023035 0.269136 0.945527 O\n0.603545 0.350679 0.863073 O\n0.108894 0.848936 0.851506 O\n0.899898 0.642754 0.819364 O\n0.393171 0.145018 0.824940 O\n0.871349 0.911166 0.665169 O\n0.351671 0.433911 0.681031 O\n0.668323 0.084650 0.673443 O\n0.171455 0.624496 0.659445 O\n0.590591 0.820301 0.532035 O\n0.694048 0.446322 0.575456 O\n0.194561 0.948639 0.573581 O\n0.084513 0.337582 0.535468 O\n0.915487 0.662418 0.464532 O\n0.805439 0.051361 0.426419 O\n0.305952 0.553678 0.424544 O\n0.409409 0.179699 0.467965 O\n0.828545 0.375504 0.340555 O\n0.648329 0.566089 0.318969 O\n0.331677 0.915350 0.326557 O\n0.128651 0.088834 0.334831 O\n0.606829 0.854982 0.175060 O\n0.100102 0.357246 0.180636 O\n0.891106 0.151064 0.148494 O\n0.396455 0.649321 0.136927 O\n0.976965 0.730864 0.054473 O\n0.469226 0.228620 0.062486 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6326665431119514,
"density_atomic": 0.07459988090547692,
"volume": 616.6229683165996,
"volume_molar": 8.07258763272083,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -345.07955169,
"energy_per_atom": -7.501729384565218,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.17155169,
"band_gap": 0.4902999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.879000Z",
"spacegroup": 2
},
{
"id": "mp-1235353",
"created_at": "2022-09-04T14:45:26.257052Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.899223 -0.313932 -0.513421\n2.365182 8.799193 -0.101344\n-0.075616 1.319430 9.877688\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.606690 0.004914 0.582396 Li\n0.477803 0.366851 0.362870 Ta\n0.519878 0.626260 0.631634 Ta\n0.916524 0.826467 0.010438 Te\n0.095325 0.193998 0.002237 Te\n0.188061 0.909705 0.152074 Te\n0.809149 0.118061 0.874141 Te\n0.456582 0.176793 0.188282 Br\n0.621426 0.514229 0.202824 Br\n0.177786 0.524656 0.274607 Br\n0.772530 0.190849 0.460751 Br\n0.673469 0.775024 0.460648 Br\n0.328956 0.209990 0.530184 Br\n0.230855 0.796231 0.546931 Br\n0.827213 0.474313 0.729162 Br\n0.397418 0.487565 0.814757 Br\n0.558448 0.838709 0.798695 Br\n0.500223 0.493953 0.502363 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.059695009236114,
"density_atomic": 0.025973627955745173,
"volume": 693.0106194894709,
"volume_molar": 23.1855972152244,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.77023298999998,
"energy_per_atom": -4.542790721666666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -75.74323299,
"band_gap": 0.2672,
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"is_magnetic": false,
"total_magnetization": 1.0058978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.136000Z",
"spacegroup": 1
},
{
"id": "mp-778203",
"created_at": "2022-09-04T14:45:16.137739Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n5.973570 0.000000 0.000000\n2.220468 8.808894 0.000000\n1.844363 1.034461 9.480057\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.199372 0.689224 0.120692 Li\n0.297940 0.314496 0.377500 Li\n0.049604 0.812042 0.628414 Li\n0.449368 0.186659 0.873295 Li\n0.550922 0.812892 0.128509 Li\n0.949553 0.187311 0.371295 Li\n0.697828 0.688135 0.620508 Li\n0.803422 0.310279 0.879070 Li\n0.631554 0.375832 0.606673 Mn\n0.129852 0.379007 0.101783 Fe\n0.122577 0.116871 0.642391 Fe\n0.616518 0.127074 0.148215 Fe\n0.370181 0.625865 0.387682 Fe\n0.381067 0.872583 0.861219 Fe\n0.880992 0.870678 0.359066 Fe\n0.867469 0.628861 0.889217 Fe\n0.145135 0.040255 0.112953 B\n0.101299 0.459824 0.637586 B\n0.605597 0.460819 0.137693 B\n0.352234 0.961233 0.388139 B\n0.648828 0.037800 0.612388 B\n0.397384 0.539253 0.863520 B\n0.898217 0.539821 0.359918 B\n0.851258 0.961003 0.889293 B\n0.256116 0.159312 0.058590 O\n0.010384 0.659009 0.303028 O\n0.271866 0.104641 0.434529 O\n0.017129 0.601857 0.687090 O\n0.230611 0.898178 0.063782 O\n0.291772 0.440099 0.527789 O\n0.044084 0.936804 0.780152 O\n0.494869 0.342131 0.194444 O\n0.241405 0.842067 0.445284 O\n0.457797 0.061196 0.722004 O\n0.204496 0.564848 0.972362 O\n0.519566 0.603161 0.185556 O\n0.480765 0.396635 0.818443 O\n0.795051 0.438932 0.027520 O\n0.543549 0.936502 0.278526 O\n0.762925 0.154762 0.556077 O\n0.506357 0.659272 0.805711 O\n0.954316 0.061220 0.222361 O\n0.705923 0.566941 0.468021 O\n0.767028 0.101716 0.937642 O\n0.980676 0.397385 0.313224 O\n0.730715 0.895347 0.564379 O\n0.992041 0.340008 0.691552 O\n0.742389 0.840162 0.944912 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2350732776814466,
"density_atomic": 0.09622212582876029,
"volume": 498.8457653224395,
"volume_molar": 6.258582117295119,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -369.0809951,
"energy_per_atom": -7.689187397916666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -335.1329951,
"band_gap": 2.9522,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.362000Z",
"spacegroup": 1
},
{
"id": "mp-1229269",
"created_at": "2022-09-04T14:45:27.294371Z",
"structure_string": "Ag4 Pb8 Cl12 O4 F4\n1.0\n-5.057131 5.057131 7.207046\n5.057131 -5.057131 7.207046\n5.057131 5.057131 -7.207046\nAg Pb Cl O F\n4 8 12 4 4\ndirect\n0.251474 0.502241 0.250767 Ag\n0.251474 0.000707 0.749233 Ag\n0.750707 0.501474 0.249233 Ag\n0.252241 0.501474 0.750767 Ag\n0.538789 0.226575 0.687786 Pb\n0.538789 0.851002 0.312214 Pb\n0.913095 0.221090 0.692005 Pb\n0.529085 0.221090 0.307995 Pb\n0.971090 0.779085 0.807995 Pb\n0.971090 0.163095 0.192005 Pb\n0.601002 0.788789 0.812214 Pb\n0.976575 0.788789 0.187786 Pb\n0.932604 0.432604 0.500000 Cl\n0.319600 0.819600 0.500000 Cl\n0.325718 0.826994 0.903186 Cl\n0.923808 0.422532 0.096814 Cl\n0.325718 0.422532 0.498723 Cl\n0.923808 0.826994 0.501277 Cl\n0.569600 0.569600 0.000000 Cl\n0.182604 0.182604 0.000000 Cl\n0.172532 0.173808 0.596814 Cl\n0.576994 0.575718 0.403186 Cl\n0.172532 0.575718 0.998723 Cl\n0.576994 0.173808 0.001277 Cl\n0.693585 0.075664 0.382079 O\n0.693585 0.311506 0.617921 O\n0.061506 0.943585 0.117921 O\n0.825664 0.943585 0.882079 O\n0.399736 0.044434 0.355302 F\n0.689132 0.044434 0.644698 F\n0.794434 0.939132 0.144698 F\n0.794434 0.649736 0.855302 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Ag",
"Pb",
"Cl",
"O",
"F"
],
"chemical_system": "Ag-Cl-F-O-Pb",
"density": 5.9786913892742195,
"density_atomic": 0.04340345339086126,
"volume": 737.2685235856763,
"volume_molar": 13.87479633421976,
"formula_full": "Ag4 Pb8 Cl12 O4 F4",
"formula_reduced": "AgPb2Cl3OF",
"formula_anonymous": "ABCD2E3",
"energy": -134.57090335,
"energy_per_atom": -4.2053407296875,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.074000Z",
"spacegroup": 109
},
{
"id": "mp-1227789",
"created_at": "2022-09-04T14:45:17.134242Z",
"structure_string": "Ca8 Be5 Al3 Si18 O56\n1.0\n11.755535 2.537106 0.000000\n-11.755535 2.537106 0.000000\n0.000000 0.041449 19.621935\nCa Be Al Si O\n8 5 3 18 56\ndirect\n0.160127 0.331376 0.647230 Ca\n0.668624 0.839873 0.352770 Ca\n0.153623 0.323429 0.847944 Ca\n0.676571 0.846377 0.152056 Ca\n0.846915 0.678560 0.348894 Ca\n0.321440 0.153085 0.651106 Ca\n0.846442 0.676596 0.151561 Ca\n0.323404 0.153558 0.848439 Ca\n0.407370 0.592630 0.500000 Be\n0.694222 0.946186 0.749740 Be\n0.053814 0.305778 0.250260 Be\n0.307561 0.055081 0.250090 Be\n0.944919 0.692439 0.749910 Be\n0.404716 0.595284 0.000000 Al\n0.594992 0.405008 0.500000 Al\n0.595306 0.404694 0.000000 Al\n0.647501 0.075908 0.643108 Si\n0.924092 0.352499 0.356892 Si\n0.644788 0.073845 0.856731 Si\n0.926155 0.355212 0.143269 Si\n0.354826 0.925777 0.356904 Si\n0.074223 0.645174 0.643096 Si\n0.354942 0.926076 0.143285 Si\n0.073924 0.645058 0.856715 Si\n0.715105 0.719221 0.602327 Si\n0.280779 0.284895 0.397673 Si\n0.721666 0.721618 0.894383 Si\n0.278382 0.278334 0.105617 Si\n0.774698 0.775643 0.748592 Si\n0.224357 0.225302 0.251408 Si\n0.833804 0.166196 0.500000 Si\n0.830223 0.169777 0.000000 Si\n0.169515 0.830485 0.500000 Si\n0.169822 0.830178 0.000000 Si\n0.328958 0.796658 0.663620 O\n0.203342 0.671042 0.336380 O\n0.327831 0.796069 0.835354 O\n0.203931 0.672169 0.164646 O\n0.672215 0.203930 0.335130 O\n0.796070 0.327785 0.664870 O\n0.672313 0.204040 0.164623 O\n0.795960 0.327687 0.835377 O\n0.890698 0.008908 0.749913 O\n0.991092 0.109302 0.250087 O\n0.111466 0.994054 0.250756 O\n0.005946 0.888534 0.749244 O\n0.111889 0.366844 0.531379 O\n0.633156 0.888111 0.468621 O\n0.098813 0.361036 0.963414 O\n0.638964 0.901187 0.036586 O\n0.901360 0.639660 0.463529 O\n0.360340 0.098640 0.536471 O\n0.901233 0.639006 0.036581 O\n0.360994 0.098767 0.963419 O\n0.777169 0.086352 0.680487 O\n0.913648 0.222831 0.319513 O\n0.774918 0.084616 0.819530 O\n0.915384 0.225082 0.180470 O\n0.224421 0.914453 0.319594 O\n0.085547 0.775579 0.680406 O\n0.225001 0.915439 0.180396 O\n0.084561 0.774999 0.819604 O\n0.570266 0.573734 0.681763 O\n0.426266 0.429734 0.318237 O\n0.573777 0.573608 0.816196 O\n0.426392 0.426223 0.183804 O\n0.029335 0.031851 0.614152 O\n0.968149 0.970665 0.385848 O\n0.035366 0.035276 0.885206 O\n0.964724 0.964634 0.114794 O\n0.675482 0.088984 0.560397 O\n0.911016 0.324518 0.439603 O\n0.658357 0.074203 0.940127 O\n0.925797 0.341643 0.059873 O\n0.341007 0.925445 0.440092 O\n0.074555 0.658993 0.559908 O\n0.341678 0.925836 0.059857 O\n0.074164 0.658322 0.940143 O\n0.534192 0.650207 0.567259 O\n0.349793 0.465808 0.432741 O\n0.540517 0.655698 0.927532 O\n0.344302 0.459483 0.072468 O\n0.459963 0.345764 0.427821 O\n0.654236 0.540037 0.572179 O\n0.459481 0.344289 0.072440 O\n0.655711 0.540519 0.927560 O\n0.393644 0.616539 0.749572 O\n0.383461 0.606356 0.250428 O\n0.606874 0.384572 0.250204 O\n0.615428 0.393126 0.749796 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Ca",
"Be",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Be-Ca-O-Si",
"density": 2.621983366062542,
"density_atomic": 0.07689350716363977,
"volume": 1170.4499289968378,
"volume_molar": 7.831793583278847,
"formula_full": "Ca8 Be5 Al3 Si18 O56",
"formula_reduced": "Ca8Be5Al3(Si9O28)2",
"formula_anonymous": "A3B5C8D18E56",
"energy": -709.62381552,
"energy_per_atom": -7.884709061333333,
"energy_above_hull": null,
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"energy_uncorrected": -671.15181552,
"band_gap": 0.0196,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:57.472000Z",
"spacegroup": 5
},
{
"id": "mp-653154",
"created_at": "2022-09-04T14:45:26.264839Z",
"structure_string": "Ba2 Ca2 Tl2 Cu3 O10\n1.0\n-3.883597 0.000000 0.000000\n-0.004403 -3.898970 0.000000\n1.886300 1.905740 18.569198\nBa Ca Tl Cu O\n2 2 2 3 10\ndirect\n0.830901 0.902230 0.718363 Ba\n0.174534 0.205170 0.282713 Ba\n0.069671 0.126221 0.089820 Ca\n0.929657 0.014631 0.911568 Ca\n0.276725 0.353857 0.562737 Tl\n0.730477 0.795619 0.438025 Tl\n0.620521 0.660452 0.172513 Cu\n0.381501 0.464923 0.828684 Cu\n0.487138 0.580183 0.000064 Cu\n0.123348 0.661847 0.177463 O\n0.693929 0.713813 0.326863 O\n0.617106 0.158914 0.169658 O\n0.234567 0.173382 0.450893 O\n0.476498 0.077858 0.993419 O\n0.378107 0.961999 0.823209 O\n0.313508 0.372121 0.673813 O\n0.882843 0.468787 0.832118 O\n0.771311 0.719245 0.549649 O\n0.989694 0.587659 0.007467 O\n",
"nsites": 19,
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"elements": [
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"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Tl",
"density": 6.580189579840436,
"density_atomic": 0.06757349834928508,
"volume": 281.1753196762088,
"volume_molar": 8.911986070148037,
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