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{
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"results": [
{
"id": "mp-1175004",
"created_at": "2022-09-04T14:48:31.135110Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.913098 0.000000 0.000000\n0.000000 8.282899 0.000000\n0.000000 4.049509 8.928713\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.145406 0.669626 Li\n0.000000 0.519459 0.992843 Li\n0.000000 0.836048 0.337157 Li\n0.500000 0.672500 0.148846 Li\n0.500000 0.993280 0.506828 Li\n0.500000 0.332544 0.842100 Li\n0.500000 0.827964 0.835785 Li\n0.000000 0.991632 0.996970 Mn\n0.500000 0.498490 0.503749 Mn\n0.000000 0.327312 0.332447 Co\n0.000000 0.684106 0.675128 Co\n0.500000 0.174569 0.161901 Co\n0.000000 0.768348 0.001026 O\n0.000000 0.097961 0.325634 O\n0.000000 0.430090 0.646350 O\n0.500000 0.267886 0.495114 O\n0.500000 0.583411 0.820169 O\n0.500000 0.929761 0.148906 O\n0.000000 0.565451 0.355045 O\n0.000000 0.906467 0.660036 O\n0.000000 0.232235 0.007716 O\n0.500000 0.074359 0.853607 O\n0.500000 0.411869 0.177954 O\n0.500000 0.728852 0.505061 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.06390803478044,
"density_atomic": 0.11139992989364533,
"volume": 215.4399919543311,
"volume_molar": 5.405874820342706,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.08409259,
"energy_per_atom": -6.545170524583334,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:59.269000Z",
"spacegroup": 6
},
{
"id": "mp-1209495",
"created_at": "2022-09-04T14:48:31.133073Z",
"structure_string": "Re12 Se16 Br12\n1.0\n9.294621 0.000000 0.000000\n1.216807 9.354191 0.000000\n1.475547 1.289093 13.080684\nRe Se Br\n12 16 12\ndirect\n0.690954 0.474275 0.946127 Re\n0.309046 0.525725 0.053873 Re\n0.478827 0.685829 0.933259 Re\n0.521173 0.314171 0.066741 Re\n0.443088 0.423091 0.881304 Re\n0.556912 0.576909 0.118696 Re\n0.888021 0.189462 0.501515 Re\n0.111979 0.810538 0.498485 Re\n0.832541 0.917591 0.507736 Re\n0.167459 0.082409 0.492264 Re\n0.990046 0.985599 0.643266 Re\n0.009954 0.014401 0.356734 Re\n0.601880 0.583757 0.770894 Se\n0.398120 0.416243 0.229106 Se\n0.954952 0.752087 0.371523 Se\n0.045048 0.247913 0.628477 Se\n0.641939 0.221051 0.901665 Se\n0.358061 0.778949 0.098335 Se\n0.282856 0.916510 0.358367 Se\n0.717144 0.083490 0.641633 Se\n0.258069 0.886657 0.629696 Se\n0.741931 0.113343 0.370304 Se\n0.236923 0.628595 0.879346 Se\n0.763077 0.371405 0.120654 Se\n0.934771 0.728151 0.645975 Se\n0.065229 0.271849 0.354025 Se\n0.725245 0.719509 0.990577 Se\n0.274755 0.280491 0.009423 Se\n0.640271 0.679439 0.266448 Br\n0.359729 0.320561 0.733552 Br\n0.976910 0.969495 0.837218 Br\n0.023090 0.030505 0.162782 Br\n0.600482 0.796792 0.515286 Br\n0.399518 0.203208 0.484714 Br\n0.951286 0.423958 0.864543 Br\n0.048714 0.576042 0.135457 Br\n0.449217 0.940698 0.845820 Br\n0.550783 0.059302 0.154180 Br\n0.738357 0.433064 0.503861 Br\n0.261643 0.566936 0.496139 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Re",
"Se",
"Br"
],
"chemical_system": "Br-Re-Se",
"density": 6.507187870835063,
"density_atomic": 0.03517155892619522,
"volume": 1137.2825436579847,
"volume_molar": 17.122188904498074,
"formula_full": "Re12 Se16 Br12",
"formula_reduced": "Re3Se4Br3",
"formula_anonymous": "A3B3C4",
"energy": -254.18060483,
"energy_per_atom": -6.3545151207499995,
"energy_above_hull": null,
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"energy_uncorrected": -240.22060483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0291032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.084000Z",
"spacegroup": 2
},
{
"id": "mp-972117",
"created_at": "2022-09-04T14:48:31.130281Z",
"structure_string": "Sr4 Te4 O12\n1.0\n7.277201 0.000000 0.000000\n0.000000 6.930232 0.000000\n0.000000 5.261549 7.064170\nSr Te O\n4 4 12\ndirect\n0.627588 0.136397 0.132004 Sr\n0.127588 0.863603 0.367996 Sr\n0.372412 0.863603 0.867996 Sr\n0.872412 0.136397 0.632004 Sr\n0.830393 0.629888 0.105505 Te\n0.330393 0.370112 0.394495 Te\n0.169607 0.370112 0.894495 Te\n0.669607 0.629888 0.605505 Te\n0.818709 0.910764 0.479815 O\n0.318709 0.089236 0.020185 O\n0.181291 0.089236 0.520185 O\n0.681291 0.910764 0.979815 O\n0.906105 0.606183 0.321887 O\n0.406105 0.393817 0.178113 O\n0.093895 0.393817 0.678113 O\n0.593895 0.606183 0.821887 O\n0.031131 0.779309 0.938402 O\n0.531131 0.220691 0.561598 O\n0.968869 0.220691 0.061598 O\n0.468869 0.779309 0.438402 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 4.907402927114697,
"density_atomic": 0.056137970708966235,
"volume": 356.26510448133536,
"volume_molar": 10.727393035313542,
"formula_full": "Sr4 Te4 O12",
"formula_reduced": "SrTeO3",
"formula_anonymous": "ABC3",
"energy": -126.27207128,
"energy_per_atom": -6.313603564,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -118.02807128,
"band_gap": 3.3613000000000004,
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"updated_at": "2021-11-28T01:39:52.108000Z",
"spacegroup": 14
},
{
"id": "mp-1244921",
"created_at": "2022-09-04T14:48:31.120321Z",
"structure_string": "Zn50 S50\n1.0\n13.017788 -0.051732 -0.773331\n-0.003545 14.269960 0.920065\n-0.764031 0.924506 13.003908\nZn S\n50 50\ndirect\n0.407023 0.289109 0.090411 Zn\n0.503683 0.311117 0.457761 Zn\n0.526822 0.372910 0.194750 Zn\n0.049332 0.844098 0.067791 Zn\n0.571577 0.065342 0.580597 Zn\n0.578076 0.729617 0.028324 Zn\n0.665969 0.952252 0.174232 Zn\n0.873768 0.329562 0.414692 Zn\n0.700310 0.968217 0.727426 Zn\n0.291948 0.837191 0.035880 Zn\n0.522957 0.988793 0.351958 Zn\n0.909474 0.241037 0.896158 Zn\n0.250393 0.605641 0.640273 Zn\n0.838465 0.705720 0.215136 Zn\n0.774426 0.422061 0.753619 Zn\n0.586021 0.384763 0.913148 Zn\n0.393321 0.687368 0.049141 Zn\n0.840977 0.099548 0.580166 Zn\n0.983841 0.194823 0.167352 Zn\n0.488447 0.693935 0.860075 Zn\n0.187772 0.948875 0.292526 Zn\n0.276690 0.867312 0.691972 Zn\n0.735929 0.542889 0.939367 Zn\n0.963620 0.104085 0.374976 Zn\n0.537608 0.570552 0.366494 Zn\n0.989550 0.854991 0.312730 Zn\n0.748229 0.915905 0.931587 Zn\n0.997704 0.452868 0.438961 Zn\n0.599953 0.579952 0.648679 Zn\n0.257786 0.105632 0.862744 Zn\n0.103810 0.877921 0.464301 Zn\n0.393110 0.261540 0.733844 Zn\n0.731272 0.117539 0.332492 Zn\n0.145434 0.109231 0.008566 Zn\n0.669801 0.764524 0.820819 Zn\n0.558718 0.896321 0.836710 Zn\n0.725370 0.783006 0.381428 Zn\n0.164807 0.659117 0.339314 Zn\n0.320040 0.448235 0.900056 Zn\n0.249394 0.227051 0.279581 Zn\n0.921605 0.643426 0.714993 Zn\n0.296123 0.827136 0.419482 Zn\n0.017863 0.443378 0.731491 Zn\n0.995670 0.920380 0.693685 Zn\n0.597726 0.888420 0.569951 Zn\n0.810947 0.344258 0.024068 Zn\n0.813885 0.576390 0.510754 Zn\n0.217826 0.637591 0.893607 Zn\n0.119111 0.215839 0.815005 Zn\n0.273158 0.432120 0.431402 Zn\n0.359885 0.984436 0.932096 S\n0.639172 0.187008 0.456162 S\n0.679002 0.424334 0.068587 S\n0.324491 0.710993 0.760747 S\n0.326085 0.281627 0.424149 S\n0.808183 0.865305 0.249633 S\n0.413155 0.029928 0.470707 S\n0.136472 0.957439 0.608004 S\n0.951261 0.100161 0.019884 S\n0.588263 0.420414 0.350619 S\n0.179224 0.508214 0.779726 S\n0.880433 0.524731 0.842500 S\n0.022039 0.765435 0.772269 S\n0.576913 0.549729 0.824866 S\n0.177520 0.716697 0.502565 S\n0.982985 0.319732 0.037768 S\n0.181988 0.951378 0.105846 S\n0.423202 0.319438 0.898757 S\n0.604394 0.892534 0.026483 S\n0.765351 0.247036 0.541046 S\n0.462289 0.613828 0.515289 S\n0.970388 0.287301 0.737935 S\n0.107807 0.115328 0.296123 S\n0.241468 0.192620 0.698090 S\n0.254351 0.215809 0.111073 S\n0.985311 0.553138 0.580791 S\n0.416451 0.645580 0.238246 S\n0.677884 0.739697 0.650177 S\n0.310026 0.539910 0.026288 S\n0.366056 0.503020 0.571576 S\n0.310304 0.742642 0.275644 S\n0.016635 0.729982 0.209892 S\n0.567662 0.835541 0.404330 S\n0.910106 0.957797 0.011490 S\n0.813991 0.742038 0.576386 S\n0.846092 0.010923 0.447579 S\n0.876603 0.018508 0.738821 S\n0.737454 0.627885 0.341935 S\n0.130740 0.500469 0.339755 S\n0.702918 0.474481 0.591369 S\n0.758471 0.667427 0.048697 S\n0.401247 0.893390 0.553591 S\n0.552034 0.152739 0.713483 S\n0.112619 0.762894 0.920566 S\n0.825618 0.757712 0.934737 S\n0.590996 0.079510 0.220382 S\n0.399214 0.960837 0.787456 S\n0.727646 0.293164 0.863175 S\n0.533837 0.297228 0.645611 S\n0.852674 0.230737 0.278099 S\n",
"nsites": 100,
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"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.377444643154488,
"density_atomic": 0.04173307150052973,
"volume": 2396.181167703668,
"volume_molar": 14.430140278372658,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.01503896,
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"updated_at": "2021-11-28T01:39:57.620000Z",
"spacegroup": 1
},
{
"id": "mp-1215079",
"created_at": "2022-09-04T14:48:31.118781Z",
"structure_string": "Al2 N8 F24\n1.0\n0.000000 10.530466 10.530466\n10.530466 0.000000 10.530466\n10.530466 10.530466 0.000000\nAl N F\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.374105 0.374105 0.374105 N\n0.374105 0.374105 0.877685 N\n0.374105 0.877685 0.374105 N\n0.875895 0.875895 0.372315 N\n0.875895 0.875895 0.875895 N\n0.877685 0.374105 0.374105 N\n0.875895 0.372315 0.875895 N\n0.372315 0.875895 0.875895 N\n0.929751 0.307630 0.307630 F\n0.307630 0.929751 0.454989 F\n0.307630 0.454989 0.929751 F\n0.307630 0.929751 0.307630 F\n0.320249 0.942370 0.795011 F\n0.320249 0.942370 0.942370 F\n0.454989 0.307630 0.307630 F\n0.454989 0.307630 0.929751 F\n0.942370 0.320249 0.942370 F\n0.942370 0.320249 0.795011 F\n0.929751 0.307630 0.454989 F\n0.942370 0.795011 0.942370 F\n0.942370 0.795011 0.320249 F\n0.307630 0.454989 0.307630 F\n0.795011 0.942370 0.320249 F\n0.795011 0.942370 0.942370 F\n0.307630 0.307630 0.929751 F\n0.454989 0.929751 0.307630 F\n0.307630 0.307630 0.454989 F\n0.929751 0.454989 0.307630 F\n0.795011 0.320249 0.942370 F\n0.942370 0.942370 0.320249 F\n0.320249 0.795011 0.942370 F\n0.942370 0.942370 0.795011 F\n",
"nsites": 34,
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"elements": [
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"N",
"F"
],
"chemical_system": "Al-F-N",
"density": 0.44223346299307065,
"density_atomic": 0.014558148686118651,
"volume": 2335.461790716519,
"volume_molar": 41.36611659793099,
"formula_full": "Al2 N8 F24",
"formula_reduced": "Al(NF3)4",
"formula_anonymous": "AB4C12",
"energy": -138.84638216,
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"updated_at": "2021-11-28T01:39:50.591000Z",
"spacegroup": 227
},
{
"id": "mp-1977728",
"created_at": "2022-09-04T14:48:31.118504Z",
"structure_string": "Na2 Nb2 O6\n1.0\n2.839647 3.944307 2.813119\n2.839647 -3.944307 -2.813119\n2.839647 3.944307 -2.813119\nNa Nb O\n2 2 6\ndirect\n0.005060 0.250000 0.744940 Na\n0.994940 0.750000 0.255060 Na\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.435678 0.750000 0.814322 O\n0.564322 0.250000 0.185678 O\n0.500000 0.716742 0.283258 O\n0.000000 0.783258 0.716742 O\n0.500000 0.283258 0.716742 O\n0.000000 0.216742 0.283258 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.318768370504101,
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"volume": 126.03267710912635,
"volume_molar": 7.589865219107889,
"formula_full": "Na2 Nb2 O6",
"formula_reduced": "NaNbO3",
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"energy": -80.72796319,
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{
"id": "mp-762197",
"created_at": "2022-09-04T14:48:31.112652Z",
"structure_string": "Rb2 Al2 H16 N8\n1.0\n7.979233 0.000000 0.000000\n0.000000 7.979233 0.000000\n0.000000 0.000000 5.134095\nRb Al H N\n2 2 16 8\ndirect\n0.000000 0.500000 0.624042 Rb\n0.500000 0.000000 0.375958 Rb\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.214364 0.526675 0.140581 H\n0.459719 0.329894 0.604468 H\n0.026675 0.285636 0.140581 H\n0.670106 0.459719 0.395532 H\n0.329894 0.540281 0.395532 H\n0.973325 0.714364 0.140581 H\n0.540281 0.670106 0.604468 H\n0.785636 0.473325 0.140581 H\n0.714364 0.026675 0.859419 H\n0.959719 0.829894 0.395532 H\n0.526675 0.785636 0.859419 H\n0.170106 0.959719 0.604468 H\n0.829894 0.040281 0.604468 H\n0.473325 0.214364 0.859419 H\n0.040281 0.170106 0.395532 H\n0.285636 0.973325 0.859419 H\n0.472082 0.683746 0.773127 N\n0.316254 0.472082 0.226873 N\n0.683746 0.527918 0.226873 N\n0.527918 0.316254 0.773127 N\n0.972082 0.183746 0.226873 N\n0.816254 0.972082 0.773127 N\n0.183746 0.027918 0.773127 N\n0.027918 0.816254 0.226873 N\n",
"nsites": 28,
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"H",
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],
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"volume": 326.87837815852623,
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"formula_full": "Rb2 Al2 H16 N8",
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"spacegroup": 85
},
{
"id": "mp-1066162",
"created_at": "2022-09-04T14:48:31.111953Z",
"structure_string": "Ir2 N2\n1.0\n1.548064 -2.681325 0.000000\n1.548064 2.681325 0.000000\n0.000000 0.000000 5.187796\nIr N\n2 2\ndirect\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
"nsites": 4,
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"elements": [
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"density": 15.90253694865138,
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"volume": 43.06765787302125,
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"formula_full": "Ir2 N2",
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"energy": -30.3017713,
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}