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{
"id": "mp-26974",
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"structure_string": "Cr2 P4 O14\n1.0\n0.043313 -0.000470 4.800775\n6.675407 0.000123 -2.014417\n-0.000092 8.024498 -0.000790\nCr P O\n2 4 14\ndirect\n0.219723 0.727516 0.505195 Cr\n0.780234 0.272488 0.005168 Cr\n0.613000 0.491902 0.687933 P\n0.387015 0.508068 0.187867 P\n0.233812 0.103849 0.771145 P\n0.766171 0.896225 0.271102 P\n0.279475 0.511923 0.365612 O\n0.720600 0.488030 0.865613 O\n0.139804 0.913492 0.671752 O\n0.860130 0.086466 0.171741 O\n0.972350 0.171551 0.826344 O\n0.027723 0.828479 0.326322 O\n0.430185 0.093294 0.922905 O\n0.569855 0.906695 0.422921 O\n0.419056 0.269764 0.642149 O\n0.580889 0.730237 0.142136 O\n0.582001 0.366355 0.178696 O\n0.418042 0.633682 0.678780 O\n0.145052 0.460821 0.057911 O\n0.854887 0.539162 0.557907 O\n",
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{
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},
{
"id": "mp-1025787",
"created_at": "2022-09-04T14:39:08.240726Z",
"structure_string": "Mo1 W2 Se6\n1.0\n1.661978 -2.878630 0.000000\n1.661978 2.878630 0.000000\n0.000000 0.000000 30.713382\nMo W Se\n1 2 6\ndirect\n0.000000 0.000000 0.115631 Mo\n0.000000 0.000000 0.578336 W\n0.333333 0.666667 0.346999 W\n0.000000 0.000000 0.401718 Se\n0.333333 0.666667 0.061169 Se\n0.333333 0.666667 0.523578 Se\n0.333333 0.666667 0.170111 Se\n0.333333 0.666667 0.633070 Se\n0.000000 0.000000 0.292231 Se\n",
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"formula_full": "Mo1 W2 Se6",
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{
"id": "mp-768630",
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"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
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"formula_full": "Li4 Fe4 P4 C4 O28",
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{
"id": "mp-1358627",
"created_at": "2022-09-04T14:39:08.244752Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
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],
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"density": 7.3730791344182265,
"density_atomic": 0.06778061402228458,
"volume": 472.1113914589088,
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"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
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{
"id": "mp-1174908",
"created_at": "2022-09-04T14:39:08.246729Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-4.973154 0.000000 0.000000\n2.277293 4.471020 0.000000\n-0.381757 -1.843437 -9.604436\nLi Mn Co O\n7 2 3 12\ndirect\n0.178201 0.091890 0.743402 Li\n0.497379 0.246397 0.256536 Li\n0.822981 0.408487 0.741252 Li\n0.502621 0.753603 0.743464 Li\n0.821799 0.908110 0.256598 Li\n0.177019 0.591513 0.258748 Li\n0.500000 0.000000 0.500000 Li\n0.169468 0.830354 0.000492 Mn\n0.830532 0.169646 0.999508 Mn\n0.163545 0.321189 0.503521 Co\n0.500000 0.500000 0.000000 Co\n0.836455 0.678811 0.496479 Co\n0.817370 0.785829 0.894793 O\n0.159229 0.976213 0.383648 O\n0.512606 0.147510 0.882032 O\n0.183239 0.480022 0.884940 O\n0.533218 0.625257 0.384576 O\n0.877345 0.322583 0.387273 O\n0.466782 0.374743 0.615424 O\n0.816761 0.519978 0.115060 O\n0.122655 0.677417 0.612727 O\n0.840771 0.023787 0.616352 O\n0.182630 0.214171 0.105207 O\n0.487394 0.852490 0.117968 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
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"structure_string": "Co3 Sn2\n1.0\n-2.111244 -3.657364 0.000000\n-2.111244 3.657364 0.000000\n0.000000 0.000000 -5.066854\nCo Sn\n3 2\ndirect\n0.000011 0.999989 0.503643 Co\n0.000011 0.999989 0.996357 Co\n0.666642 0.333358 0.250000 Co\n0.666695 0.333305 0.750000 Sn\n0.333342 0.666658 0.250000 Sn\n",
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{
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"structure_string": "Mn1 Tl2 P4 H8 O16\n1.0\n6.746332 0.001194 2.062150\n0.199892 7.573973 1.175696\n-0.115996 -0.029170 7.829361\nMn Tl P H O\n1 2 4 8 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.891862 0.276500 0.208393 Tl\n0.108138 0.723500 0.791607 Tl\n0.250704 0.807149 0.247933 P\n0.749296 0.192851 0.752067 P\n0.665914 0.737514 0.258782 P\n0.334086 0.262486 0.741218 P\n0.944104 0.733354 0.411056 H\n0.055896 0.266646 0.588944 H\n0.740598 0.959388 0.036970 H\n0.259402 0.040612 0.963030 H\n0.374398 0.301066 0.354895 H\n0.625602 0.698934 0.645105 H\n0.386983 0.174880 0.206811 H\n0.613017 0.825120 0.793189 H\n0.263005 0.998350 0.156448 O\n0.736995 0.001650 0.843552 O\n0.073540 0.782576 0.422358 O\n0.926460 0.217424 0.577642 O\n0.255390 0.669668 0.126492 O\n0.744610 0.330332 0.873508 O\n0.430705 0.771306 0.342718 O\n0.569295 0.228694 0.657281 O\n0.745320 0.674328 0.419037 O\n0.254680 0.325672 0.580963 O\n0.752089 0.923987 0.167223 O\n0.247911 0.076013 0.832777 O\n0.698244 0.612722 0.119022 O\n0.301756 0.387278 0.880978 O\n0.442485 0.281835 0.229506 O\n0.557515 0.718165 0.770494 O\n",
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"formula_full": "Mn1 Tl2 P4 H8 O16",
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{
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"structure_string": "Pr2 In8 Ni2\n1.0\n2.258673 -8.437169 0.000000\n2.258673 8.437169 0.000000\n0.000000 0.000000 7.254753\nPr In Ni\n2 8 2\ndirect\n0.881387 0.118613 0.750000 Pr\n0.118613 0.881387 0.250000 Pr\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.075352 0.924648 0.750000 In\n0.924648 0.075352 0.250000 In\n0.688920 0.311080 0.951786 In\n0.311080 0.688920 0.048214 In\n0.688920 0.311080 0.548214 In\n0.311080 0.688920 0.451786 In\n0.226367 0.773633 0.750000 Ni\n0.773633 0.226367 0.250000 Ni\n",
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{
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"structure_string": "K4 C1 O4\n1.0\n5.411976 0.000000 0.000000\n0.000000 5.411976 0.000000\n0.000000 0.000000 5.411976\nK C O\n4 1 4\ndirect\n0.780842 0.219158 0.219158 K\n0.780842 0.780842 0.780842 K\n0.219158 0.780842 0.219158 K\n0.219158 0.219158 0.780842 K\n0.500000 0.500000 0.500000 C\n0.654900 0.654900 0.345100 O\n0.345100 0.654900 0.654900 O\n0.345100 0.345100 0.345100 O\n0.654900 0.345100 0.654900 O\n",
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{
"id": "mp-1177582",
"created_at": "2022-09-04T14:39:08.260490Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.893372 8.454436 0.000000\n-4.893372 8.454436 0.000000\n0.000000 0.140317 14.554857\nLi V P O\n6 6 16 58\ndirect\n0.322073 0.911129 0.554656 Li\n0.911129 0.322073 0.054656 Li\n0.772897 0.907509 0.059438 Li\n0.907509 0.772897 0.559438 Li\n0.069549 0.947126 0.010922 Li\n0.947126 0.069549 0.510922 Li\n0.998209 0.437374 0.253004 V\n0.001001 0.560376 0.747160 V\n0.437374 0.998209 0.753004 V\n0.560376 0.001001 0.247160 V\n0.439413 0.562485 0.247619 V\n0.562485 0.439413 0.747619 V\n0.303836 0.776348 0.840728 P\n0.312943 0.909424 0.340097 P\n0.776348 0.303836 0.340728 P\n0.671661 0.664386 0.132730 P\n0.664386 0.671661 0.632730 P\n0.909424 0.312943 0.840097 P\n0.086500 0.216453 0.662555 P\n0.776919 0.907989 0.842690 P\n0.216453 0.086500 0.162555 P\n0.907989 0.776919 0.342690 P\n0.087643 0.695577 0.167226 P\n0.333639 0.333049 0.361499 P\n0.333049 0.333639 0.861499 P\n0.221012 0.696077 0.660284 P\n0.695577 0.087643 0.667226 P\n0.696077 0.221012 0.160284 P\n0.212462 0.796286 0.580780 O\n0.346118 0.738617 0.326881 O\n0.196216 0.005902 0.083099 O\n0.344718 0.911288 0.826323 O\n0.458995 0.616735 0.827112 O\n0.526712 0.663120 0.180088 O\n0.616735 0.458995 0.327112 O\n0.796286 0.212462 0.080780 O\n0.738617 0.346118 0.826881 O\n0.514624 0.818965 0.674910 O\n0.470999 0.909733 0.320076 O\n0.663120 0.526712 0.680088 O\n0.676659 0.657131 0.030960 O\n0.657131 0.676659 0.530960 O\n0.818965 0.514624 0.174910 O\n0.619102 0.908398 0.825218 O\n0.671833 0.815558 0.169674 O\n0.911288 0.344718 0.326323 O\n0.011870 0.195884 0.758459 O\n0.005902 0.196216 0.583099 O\n0.977279 0.243070 0.930619 O\n0.909733 0.470999 0.820076 O\n0.815558 0.671833 0.669674 O\n0.083440 0.263393 0.165264 O\n0.908398 0.619102 0.325218 O\n0.739015 0.915735 0.322509 O\n0.195884 0.011870 0.258459 O\n0.243070 0.977279 0.430619 O\n0.802808 0.998871 0.589287 O\n0.263393 0.083440 0.665264 O\n0.076394 0.380431 0.671135 O\n0.915735 0.739015 0.822509 O\n0.182821 0.337339 0.318666 O\n0.076970 0.543082 0.175215 O\n0.998871 0.802808 0.089287 O\n0.965963 0.786916 0.434673 O\n0.017051 0.788624 0.263561 O\n0.085200 0.655849 0.659122 O\n0.337339 0.182821 0.818666 O\n0.380431 0.076394 0.171135 O\n0.183843 0.476579 0.813642 O\n0.325885 0.336838 0.962544 O\n0.336838 0.325885 0.462544 O\n0.336213 0.477588 0.316895 O\n0.543082 0.076970 0.675215 O\n0.476579 0.183843 0.313642 O\n0.263010 0.653128 0.168033 O\n0.194327 0.793383 0.754044 O\n0.213832 0.796604 0.925907 O\n0.381244 0.540468 0.672524 O\n0.477588 0.336213 0.816895 O\n0.540468 0.381244 0.172524 O\n0.655849 0.085200 0.159122 O\n0.786916 0.965963 0.934673 O\n0.788624 0.017051 0.763561 O\n0.653128 0.263010 0.668033 O\n0.796604 0.213832 0.425907 O\n0.793383 0.194327 0.254044 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.441730369663694,
"density_atomic": 0.07141141509878267,
"volume": 1204.2892565710551,
"volume_molar": 8.433022580030986,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.60700662,
"energy_per_atom": -7.6465931002325584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.56100662,
"band_gap": 1.2238,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.374000Z",
"spacegroup": 9
},
{
"id": "mp-1183662",
"created_at": "2022-09-04T14:39:08.267797Z",
"structure_string": "Cd6 Ga2\n1.0\n3.194609 -5.533224 0.000000\n3.194609 5.533224 0.000000\n0.000000 0.000000 5.057627\nCd Ga\n6 2\ndirect\n0.167966 0.335932 0.250000 Cd\n0.664068 0.832034 0.250000 Cd\n0.167966 0.832034 0.250000 Cd\n0.832034 0.664068 0.750000 Cd\n0.335932 0.167966 0.750000 Cd\n0.832034 0.167966 0.750000 Cd\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cd",
"Ga"
],
"chemical_system": "Cd-Ga",
"density": 7.558816346467995,
"density_atomic": 0.04474218936017656,
"volume": 178.80215774868893,
"volume_molar": 13.459647026929117,
"formula_full": "Cd6 Ga2",
"formula_reduced": "Cd3Ga",
"formula_anonymous": "AB3",
"energy": -11.17625064,
"energy_per_atom": -1.39703133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.17625064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.430000Z",
"spacegroup": 194
}
]
}