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{
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"results": [
{
"id": "mp-1177150",
"created_at": "2022-09-04T14:41:29.792624Z",
"structure_string": "Li5 Mn3 Cu1 P4 O16\n1.0\n4.872032 0.000000 0.000000\n-0.027489 6.268024 0.000000\n-0.201163 -0.440833 10.567329\nLi Mn Cu P O\n5 3 1 4 16\ndirect\n0.985685 0.514122 0.979458 Li\n0.993191 0.990988 0.987998 Li\n0.605910 0.475320 0.384107 Li\n0.526555 0.980814 0.496660 Li\n0.371723 0.553774 0.642978 Li\n0.528301 0.766411 0.203281 Mn\n0.055332 0.232798 0.276989 Mn\n0.477292 0.224678 0.788114 Mn\n0.894299 0.768017 0.708401 Cu\n0.898319 0.259629 0.593290 P\n0.597448 0.251511 0.097240 P\n0.411336 0.744421 0.906739 P\n0.108379 0.747749 0.402930 P\n0.803808 0.243169 0.450487 O\n0.762823 0.062734 0.656602 O\n0.760391 0.458367 0.659678 O\n0.791800 0.751095 0.389855 O\n0.727038 0.753010 0.919227 O\n0.735689 0.053769 0.159846 O\n0.710630 0.446675 0.181047 O\n0.720506 0.262107 0.962924 O\n0.274911 0.736444 0.039976 O\n0.304556 0.541238 0.829776 O\n0.287035 0.944262 0.844059 O\n0.282639 0.237541 0.097289 O\n0.212793 0.264310 0.607281 O\n0.243285 0.940778 0.334213 O\n0.231470 0.543861 0.333739 O\n0.216895 0.763286 0.540507 O\n",
"nsites": 29,
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"elements": [
"Li",
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-Mn-O-P",
"density": 3.3084203254755957,
"density_atomic": 0.08986529126518952,
"volume": 322.70523571132657,
"volume_molar": 6.701297770491681,
"formula_full": "Li5 Mn3 Cu1 P4 O16",
"formula_reduced": "Li5Mn3Cu(PO4)4",
"formula_anonymous": "AB3C4D5E16",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.384000Z",
"spacegroup": 1
},
{
"id": "mp-1218951",
"created_at": "2022-09-04T14:41:30.058685Z",
"structure_string": "Sn2 Pb2 S4\n1.0\n4.099936 0.000000 0.000000\n0.000000 4.425351 0.000000\n0.000000 0.000000 11.701743\nSn Pb S\n2 2 4\ndirect\n0.500000 0.370140 0.372967 Sn\n0.500000 0.629860 0.872967 Sn\n0.000000 0.139941 0.617517 Pb\n0.000000 0.860059 0.117517 Pb\n0.000000 0.241988 0.855436 S\n0.000000 0.758012 0.355436 S\n0.500000 0.286335 0.154081 S\n0.500000 0.713665 0.654081 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sn",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sn",
"density": 6.101166612516952,
"density_atomic": 0.037680324226732384,
"volume": 212.31239815936573,
"volume_molar": 15.982189335110819,
"formula_full": "Sn2 Pb2 S4",
"formula_reduced": "SnPbS2",
"formula_anonymous": "ABC2",
"energy": -37.77445808,
"energy_per_atom": -4.72180726,
"energy_above_hull": null,
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"energy_uncorrected": -35.76245808,
"band_gap": 0.8400999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.486000Z",
"spacegroup": 26
},
{
"id": "mp-753129",
"created_at": "2022-09-04T14:41:29.795208Z",
"structure_string": "Li4 Cr2 Si4 O12\n1.0\n3.018038 5.023341 0.075443\n-3.017517 5.023091 -0.078750\n-0.343033 -0.003032 9.119025\nLi Cr Si O\n4 2 4 12\ndirect\n0.590424 0.690776 0.886012 Li\n0.309680 0.409335 0.385857 Li\n0.690254 0.590698 0.614128 Li\n0.409552 0.309288 0.113976 Li\n0.243948 0.244259 0.749928 Cr\n0.756113 0.755808 0.250155 Cr\n0.128266 0.801175 0.638396 Si\n0.198859 0.871664 0.138435 Si\n0.801137 0.128316 0.861556 Si\n0.871735 0.198823 0.361594 Si\n0.354426 0.850385 0.716443 O\n0.149880 0.645389 0.216324 O\n0.235324 0.502698 0.591513 O\n0.497310 0.764837 0.091668 O\n0.878146 0.878151 0.749919 O\n0.999972 0.000002 0.499998 O\n0.121866 0.121830 0.250073 O\n0.999997 0.000024 0.000002 O\n0.502714 0.235055 0.908349 O\n0.764778 0.497242 0.408505 O\n0.850079 0.354606 0.783639 O\n0.645540 0.149638 0.283528 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.6167463704234484,
"density_atomic": 0.07949834543473891,
"volume": 276.73531920309017,
"volume_molar": 7.575177479566091,
"formula_full": "Li4 Cr2 Si4 O12",
"formula_reduced": "Li2Cr(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -168.25338872,
"energy_per_atom": -7.647881305454546,
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"is_magnetic": true,
"total_magnetization": 8.0001674,
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"updated_at": "2021-11-28T01:35:20.829000Z",
"spacegroup": 15
},
{
"id": "mp-1200389",
"created_at": "2022-09-04T14:41:29.797274Z",
"structure_string": "Fe28 Sb12 P12 Cl12 O72\n1.0\n5.268168 0.000000 0.000000\n0.000000 15.100953 0.000000\n0.000000 0.000000 26.038561\nFe Sb P Cl O\n28 12 12 12 72\ndirect\n0.186852 0.354463 0.071740 Fe\n0.686852 0.145537 0.428260 Fe\n0.813148 0.854463 0.928260 Fe\n0.313148 0.645537 0.571740 Fe\n0.813148 0.645537 0.928260 Fe\n0.313148 0.854463 0.571740 Fe\n0.186852 0.145537 0.071740 Fe\n0.686852 0.354463 0.428260 Fe\n0.192658 0.931093 0.286129 Fe\n0.692658 0.568907 0.213871 Fe\n0.807342 0.431093 0.713871 Fe\n0.307342 0.068907 0.786129 Fe\n0.807342 0.068907 0.713871 Fe\n0.307342 0.431093 0.786129 Fe\n0.192658 0.568907 0.286129 Fe\n0.692658 0.931093 0.213871 Fe\n0.314479 0.964818 0.891714 Fe\n0.814479 0.535182 0.608286 Fe\n0.685521 0.464818 0.108286 Fe\n0.185521 0.035182 0.391714 Fe\n0.685521 0.035182 0.108286 Fe\n0.185521 0.464818 0.391714 Fe\n0.314479 0.535182 0.891714 Fe\n0.814479 0.964818 0.608286 Fe\n0.594327 0.750000 0.750258 Fe\n0.094327 0.750000 0.749742 Fe\n0.405673 0.250000 0.249742 Fe\n0.905673 0.250000 0.250258 Fe\n0.749841 0.440875 0.979766 Sb\n0.249841 0.059125 0.520234 Sb\n0.250159 0.940875 0.020234 Sb\n0.750159 0.559125 0.479766 Sb\n0.250159 0.559125 0.020234 Sb\n0.750159 0.940875 0.479766 Sb\n0.749841 0.059125 0.979766 Sb\n0.249841 0.440875 0.520234 Sb\n0.726236 0.750000 0.290681 Sb\n0.226236 0.750000 0.209319 Sb\n0.273764 0.250000 0.709319 Sb\n0.773764 0.250000 0.790681 Sb\n0.816399 0.750000 0.626477 P\n0.316399 0.750000 0.873523 P\n0.183601 0.250000 0.373523 P\n0.683601 0.250000 0.126477 P\n0.680207 0.064614 0.311681 P\n0.180207 0.435386 0.188319 P\n0.319793 0.564614 0.688319 P\n0.819793 0.935386 0.811681 P\n0.319793 0.935386 0.688319 P\n0.819793 0.564614 0.811681 P\n0.680207 0.435386 0.311681 P\n0.180207 0.064614 0.188319 P\n0.377478 0.124652 0.875284 Cl\n0.877478 0.375348 0.624716 Cl\n0.622522 0.624652 0.124716 Cl\n0.122522 0.875348 0.375284 Cl\n0.622522 0.875348 0.124716 Cl\n0.122522 0.624652 0.375284 Cl\n0.377478 0.375348 0.875284 Cl\n0.877478 0.124652 0.624716 Cl\n0.389979 0.750000 0.499892 Cl\n0.889979 0.750000 0.000108 Cl\n0.610021 0.250000 0.500108 Cl\n0.110021 0.250000 0.999892 Cl\n0.053283 0.527772 0.954012 O\n0.553284 0.972228 0.545988 O\n0.946716 0.027772 0.045988 O\n0.446717 0.472228 0.454012 O\n0.946716 0.472228 0.045988 O\n0.446717 0.027772 0.454012 O\n0.053283 0.972228 0.954012 O\n0.553284 0.527772 0.545988 O\n0.471638 0.834526 0.253152 O\n0.971638 0.665474 0.246848 O\n0.528362 0.334526 0.746848 O\n0.028362 0.165474 0.753152 O\n0.528362 0.165474 0.746848 O\n0.028362 0.334526 0.753152 O\n0.471638 0.665474 0.253152 O\n0.971638 0.834526 0.246848 O\n0.553012 0.556148 0.963714 O\n0.053012 0.943852 0.536286 O\n0.446988 0.056148 0.036286 O\n0.946988 0.443852 0.463714 O\n0.446988 0.443852 0.036286 O\n0.946988 0.056148 0.463714 O\n0.553012 0.943852 0.963714 O\n0.053012 0.556148 0.536286 O\n0.841290 0.750000 0.686554 O\n0.341290 0.750000 0.813446 O\n0.158710 0.250000 0.313446 O\n0.658710 0.250000 0.186554 O\n0.666131 0.832333 0.608239 O\n0.166131 0.667667 0.891761 O\n0.333869 0.332333 0.391761 O\n0.833869 0.167667 0.108239 O\n0.333869 0.167667 0.391761 O\n0.833869 0.332333 0.108239 O\n0.666131 0.667667 0.608239 O\n0.166131 0.832333 0.891761 O\n0.083010 0.750000 0.601155 O\n0.583010 0.750000 0.898845 O\n0.916990 0.250000 0.398845 O\n0.416990 0.250000 0.101155 O\n0.412534 0.026300 0.324182 O\n0.912534 0.473700 0.175818 O\n0.587466 0.526300 0.675818 O\n0.087466 0.973700 0.824182 O\n0.587466 0.973700 0.675818 O\n0.087466 0.526300 0.824182 O\n0.412534 0.473700 0.324182 O\n0.912534 0.026300 0.175818 O\n0.829151 0.995879 0.279819 O\n0.329151 0.504121 0.220181 O\n0.170849 0.495879 0.720181 O\n0.670849 0.004121 0.779819 O\n0.170849 0.004121 0.720181 O\n0.670849 0.495879 0.779819 O\n0.829151 0.504121 0.279819 O\n0.329151 0.995879 0.220181 O\n0.830287 0.078067 0.362221 O\n0.330287 0.421933 0.137779 O\n0.169713 0.578067 0.637779 O\n0.669713 0.921933 0.862221 O\n0.169713 0.921933 0.637779 O\n0.669713 0.578067 0.862221 O\n0.830287 0.421933 0.362221 O\n0.330287 0.078067 0.137779 O\n0.655335 0.154473 0.281923 O\n0.155335 0.345527 0.218077 O\n0.344665 0.654473 0.718077 O\n0.844665 0.845527 0.781923 O\n0.344665 0.845527 0.718077 O\n0.844665 0.654473 0.781923 O\n0.655335 0.345527 0.281923 O\n0.155335 0.154473 0.218077 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
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"Sb",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-P-Sb",
"density": 3.9871403500201157,
"density_atomic": 0.06565351111151994,
"volume": 2071.4809870410213,
"volume_molar": 9.172610357077033,
"formula_full": "Fe28 Sb12 P12 Cl12 O72",
"formula_reduced": "Fe7Sb3P3(ClO6)3",
"formula_anonymous": "A3B3C3D7E18",
"energy": -1002.99464296,
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"updated_at": "2021-11-28T01:35:29.913000Z",
"spacegroup": 62
},
{
"id": "mp-1275184",
"created_at": "2022-09-04T14:41:29.799340Z",
"structure_string": "Ba2 La2 Mn4 O12\n1.0\n2.836351 3.907588 -2.856810\n-2.832018 -3.907461 -2.852348\n-5.659800 7.809404 0.004186\nBa La Mn O\n2 2 4 12\ndirect\n0.864765 0.113917 0.375643 Ba\n0.386080 0.635353 0.875634 Ba\n0.599151 0.347463 0.129411 La\n0.152626 0.901001 0.629478 La\n0.007371 0.009364 0.000245 Mn\n0.241770 0.742382 0.252064 Mn\n0.490681 0.492509 0.500165 Mn\n0.757740 0.258298 0.752054 Mn\n0.122547 0.332059 0.632036 O\n0.659232 0.872940 0.122264 O\n0.389314 0.148875 0.866505 O\n0.805128 0.584436 0.353096 O\n0.626696 0.840858 0.622152 O\n0.167833 0.377383 0.131977 O\n0.915479 0.694650 0.853284 O\n0.351160 0.110602 0.366687 O\n0.865085 0.178221 0.908099 O\n0.321597 0.634571 0.408054 O\n0.617820 0.342620 0.610543 O\n0.157926 0.882497 0.110610 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.337886404337158,
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"volume": 252.62495071978356,
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"formula_full": "Ba2 La2 Mn4 O12",
"formula_reduced": "BaLaMn2O6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:22.413000Z",
"spacegroup": 9
},
{
"id": "mp-8515",
"created_at": "2022-09-04T14:41:29.799269Z",
"structure_string": "Ba2 Sm4 Pd2 O10\n1.0\n6.728153 0.000000 0.000000\n0.000000 6.728153 0.000000\n0.000000 0.000000 5.962059\nBa Sm Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.673750 0.173750 0.500000 Sm\n0.173750 0.326250 0.500000 Sm\n0.826250 0.673750 0.500000 Sm\n0.326250 0.826250 0.500000 Sm\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.140487 0.640487 0.254903 O\n0.859513 0.359513 0.254903 O\n0.359513 0.140487 0.254903 O\n0.640487 0.859513 0.254903 O\n0.140487 0.640487 0.745097 O\n0.640487 0.859513 0.745097 O\n0.859513 0.359513 0.745097 O\n0.359513 0.140487 0.745097 O\n",
"nsites": 18,
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"elements": [
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"Pd",
"O"
],
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"density": 7.684197392200426,
"density_atomic": 0.06669365488723593,
"volume": 269.8907419369051,
"volume_molar": 9.029555765360431,
"formula_full": "Ba2 Sm4 Pd2 O10",
"formula_reduced": "BaSm2PdO5",
"formula_anonymous": "ABC2D5",
"energy": -136.72201167,
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"total_magnetization": 7.87e-05,
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"updated_at": "2021-11-28T01:35:18.942000Z",
"spacegroup": 127
},
{
"id": "mp-1173392",
"created_at": "2022-09-04T14:41:29.800035Z",
"structure_string": "Nb1 Rh1 O4\n1.0\n3.314314 -3.346952 0.000000\n3.314314 3.346952 0.000000\n0.000000 0.000000 3.146216\nNb Rh O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Rh\n0.193902 0.806098 0.500000 O\n0.806098 0.193902 0.500000 O\n0.303171 0.303171 0.000000 O\n0.696829 0.696829 0.000000 O\n",
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],
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"density": 6.180767750983245,
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"volume": 69.80100349902321,
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"formula_full": "Nb1 Rh1 O4",
"formula_reduced": "NbRhO4",
"formula_anonymous": "ABC4",
"energy": -50.28908537,
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"updated_at": "2021-11-28T01:35:19.252000Z",
"spacegroup": 65
},
{
"id": "mp-1520797",
"created_at": "2022-09-04T14:41:29.807214Z",
"structure_string": "Na1 Gd1 Mn4 O12\n1.0\n0.000000 -3.625897 -3.806967\n0.000000 -3.625897 3.806967\n-7.561970 0.000000 0.000000\nNa Gd Mn O\n1 1 4 12\ndirect\n0.982835 0.017165 0.000000 Na\n0.508834 0.491166 0.500000 Gd\n0.501552 -0.010975 0.238788 Mn\n0.501552 -0.010975 0.761212 Mn\n0.010975 0.498448 0.761212 Mn\n0.010975 0.498448 0.238788 Mn\n0.322569 0.318586 0.259200 O\n0.681414 0.677431 0.259200 O\n0.681414 0.677431 0.740800 O\n0.322569 0.318586 0.740800 O\n0.198040 0.801960 0.191845 O\n0.793611 0.206389 0.318577 O\n0.793611 0.206389 0.681423 O\n0.198040 0.801960 0.808155 O\n0.568408 0.057755 0.000000 O\n0.429491 0.936732 0.500000 O\n0.942245 0.431592 0.000000 O\n0.063268 0.570509 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Gd",
"Mn",
"O"
],
"chemical_system": "Gd-Mn-Na-O",
"density": 4.708689953630049,
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"volume": 208.765880253597,
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"formula_full": "Na1 Gd1 Mn4 O12",
"formula_reduced": "NaGdMn4O12",
"formula_anonymous": "ABC4D12",
"energy": -135.29400845,
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