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{
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"results": [
{
"id": "mp-770860",
"created_at": "2022-09-04T14:40:28.392549Z",
"structure_string": "Li4 Mn2 Fe3 P6 W1 O24\n1.0\n8.582733 0.000000 0.000000\n3.830721 7.742967 0.000000\n3.877333 2.450860 7.390013\nLi Mn Fe P W O\n4 2 3 6 1 24\ndirect\n0.254457 0.649578 0.847964 Li\n0.701852 0.355459 0.155419 Li\n0.355765 0.153565 0.707222 Li\n0.152755 0.701985 0.363703 Li\n0.978636 0.002436 0.990156 Mn\n0.513768 0.501507 0.495683 Mn\n0.651294 0.650277 0.645714 Fe\n0.850618 0.851224 0.849741 Fe\n0.346069 0.343413 0.347920 Fe\n0.949680 0.556944 0.252773 P\n0.554547 0.255743 0.946125 P\n0.253992 0.946344 0.556524 P\n0.752208 0.048271 0.454871 P\n0.444324 0.748601 0.051125 P\n0.056905 0.452734 0.753854 P\n0.145677 0.146588 0.149938 W\n0.528753 0.315368 0.100520 O\n0.320679 0.098468 0.528133 O\n0.099397 0.527565 0.323556 O\n0.948050 0.734015 0.088173 O\n0.002183 0.391618 0.187946 O\n0.761515 0.565659 0.397290 O\n0.736725 0.102100 0.922758 O\n0.546109 0.415948 0.767308 O\n0.827165 0.009977 0.599819 O\n0.399225 0.754554 0.572595 O\n0.902375 0.081355 0.253994 O\n0.602962 0.812664 0.001561 O\n0.389011 0.190437 0.994358 O\n0.103784 0.923204 0.745321 O\n0.601368 0.240776 0.431992 O\n0.188677 0.991140 0.397867 O\n0.431505 0.593153 0.240394 O\n0.248229 0.901882 0.091813 O\n0.244269 0.428017 0.597188 O\n0.042913 0.595295 0.821393 O\n0.082158 0.251582 0.902444 O\n0.891130 0.494135 0.704543 O\n0.691258 0.896054 0.481057 O\n0.448011 0.697367 0.902247 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
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"P",
"W",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-W",
"density": 3.5801610367292462,
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"volume": 491.1093618189523,
"volume_molar": 7.393824263568752,
"formula_full": "Li4 Mn2 Fe3 P6 W1 O24",
"formula_reduced": "Li4Mn2Fe3P6WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -312.84991327999995,
"energy_per_atom": -7.821247831999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -281.81991328,
"band_gap": 2.1268,
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"is_magnetic": true,
"total_magnetization": 23.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.079000Z",
"spacegroup": 1
},
{
"id": "mp-1026489",
"created_at": "2022-09-04T14:40:28.471060Z",
"structure_string": "Mg14 Cr1 Sb1\n1.0\n6.328013 -0.000000 -0.000000\n-3.164007 5.480220 0.000000\n0.000000 -0.000000 10.354712\nMg Cr Sb\n14 1 1\ndirect\n0.167132 0.833566 0.125000 Mg\n0.164623 0.832311 0.625000 Mg\n0.666434 0.332868 0.125000 Mg\n0.667689 0.335377 0.625000 Mg\n0.666434 0.833566 0.125000 Mg\n0.667689 0.832311 0.625000 Mg\n0.332237 0.167763 0.368906 Mg\n0.332237 0.167763 0.881094 Mg\n0.332237 0.664475 0.368906 Mg\n0.332237 0.664475 0.881094 Mg\n0.835525 0.167763 0.368906 Mg\n0.835525 0.167763 0.881094 Mg\n0.833333 0.666667 0.374272 Mg\n0.833333 0.666667 0.875728 Mg\n0.166667 0.333333 0.125000 Cr\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Sb"
],
"chemical_system": "Cr-Mg-Sb",
"density": 2.3770093411332676,
"density_atomic": 0.04455706772893048,
"volume": 359.0900572124353,
"volume_molar": 13.515567937810864,
"formula_full": "Mg14 Cr1 Sb1",
"formula_reduced": "Mg14CrSb",
"formula_anonymous": "ABC14",
"energy": -35.71414961,
"energy_per_atom": -2.232134350625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -35.52214961,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.3608257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.401000Z",
"spacegroup": 187
},
{
"id": "mp-764417",
"created_at": "2022-09-04T14:40:28.558179Z",
"structure_string": "Fe14 O15\n1.0\n-3.436840 3.436840 6.487357\n3.436840 -3.436840 6.487357\n3.436840 3.436840 -6.487357\nFe O\n14 15\ndirect\n0.801214 0.385252 0.186466 Fe\n0.614748 0.801214 0.415962 Fe\n0.198786 0.614748 0.813534 Fe\n0.385252 0.198786 0.584038 Fe\n0.541376 0.929646 0.802500 Fe\n0.337538 0.337538 0.000000 Fe\n0.929646 0.127146 0.388269 Fe\n0.738876 0.541376 0.611731 Fe\n0.127146 0.738876 0.197500 Fe\n0.070354 0.872854 0.611731 Fe\n0.662462 0.662462 0.000000 Fe\n0.261124 0.458624 0.388269 Fe\n0.872854 0.261124 0.802500 Fe\n0.458624 0.070354 0.197500 Fe\n0.500000 0.500000 0.000000 O\n0.676387 0.111701 0.788088 O\n0.888299 0.676387 0.564687 O\n0.111701 0.323613 0.435313 O\n0.323613 0.888299 0.211912 O\n0.818312 0.818312 0.000000 O\n0.632192 0.240870 0.202027 O\n0.240870 0.038843 0.608678 O\n0.430165 0.632192 0.391322 O\n0.038843 0.430165 0.797973 O\n0.569835 0.367808 0.608678 O\n0.759130 0.961157 0.391322 O\n0.367808 0.759130 0.797973 O\n0.181688 0.181688 0.000000 O\n0.961157 0.569835 0.202027 O\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.535763190533974,
"density_atomic": 0.09461316704289147,
"volume": 306.5112489771459,
"volume_molar": 6.365013399530271,
"formula_full": "Fe14 O15",
"formula_reduced": "Fe14O15",
"formula_anonymous": "A14B15",
"energy": -235.20147876,
"energy_per_atom": -8.110395819310344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -193.31247876,
"band_gap": 0.6050999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.000045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.051000Z",
"spacegroup": 87
},
{
"id": "mp-6362",
"created_at": "2022-09-04T14:40:28.559214Z",
"structure_string": "Sr4 Tb2 Ir2 O12\n1.0\n5.890886 0.000000 0.000000\n0.000000 5.833096 0.000000\n0.000000 5.769918 8.280822\nSr Tb Ir O\n4 2 2 12\ndirect\n0.463559 0.759419 0.249163 Sr\n0.963559 0.240581 0.250837 Sr\n0.036441 0.759419 0.749163 Sr\n0.536441 0.240581 0.750837 Sr\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.199727 0.232242 0.038232 O\n0.699727 0.767758 0.461768 O\n0.800273 0.767758 0.961768 O\n0.300273 0.232242 0.538232 O\n0.728554 0.156157 0.040274 O\n0.228554 0.843843 0.459726 O\n0.271446 0.843843 0.959726 O\n0.771446 0.156157 0.540274 O\n0.518546 0.307908 0.265794 O\n0.018546 0.692092 0.234206 O\n0.481454 0.692092 0.734206 O\n0.981454 0.307908 0.765794 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sr-Tb",
"density": 7.264080650669636,
"density_atomic": 0.07028729079429911,
"volume": 284.54646315123256,
"volume_molar": 8.567894269284379,
"formula_full": "Sr4 Tb2 Ir2 O12",
"formula_reduced": "Sr2TbIrO6",
"formula_anonymous": "ABC2D6",
"energy": -148.55178245,
"energy_per_atom": -7.4275891225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -140.30778245,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0021052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.077000Z",
"spacegroup": 14
},
{
"id": "mp-1388887",
"created_at": "2022-09-04T14:40:30.180282Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.023306 0.000000 0.000000\n-1.070645 7.742604 0.000000\n-1.474674 -1.655084 7.804984\nZn Fe O\n4 4 8\ndirect\n0.584314 0.861339 0.231248 Zn\n0.455377 0.164168 0.800637 Zn\n0.953586 0.142823 0.107449 Zn\n0.857501 0.869967 0.900378 Zn\n0.188813 0.799998 0.563875 Fe\n0.382023 0.500429 0.192376 Fe\n0.700887 0.512014 0.838668 Fe\n0.848596 0.223396 0.471457 Fe\n0.461485 0.319405 0.629611 O\n0.236772 0.700352 0.771595 O\n0.860671 0.358355 0.261528 O\n0.574957 0.696771 0.411237 O\n0.821144 0.978198 0.668496 O\n0.885026 0.656968 0.099624 O\n0.206232 0.034694 0.324472 O\n0.175005 0.341787 0.952968 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.571553898289021,
"density_atomic": 0.08757473100398373,
"volume": 182.70110357829324,
"volume_molar": 6.876573517223885,
"formula_full": "Zn4 Fe4 O8",
"formula_reduced": "ZnFeO2",
"formula_anonymous": "ABC2",
"energy": -100.58996542,
"energy_per_atom": -6.28687283875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -86.06996542,
"band_gap": 0.4676,
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"is_magnetic": true,
"total_magnetization": 18.0000156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.218000Z",
"spacegroup": 1
},
{
"id": "mp-1175105",
"created_at": "2022-09-04T14:40:28.606491Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.907497 0.000000 0.000000\n0.000000 5.114725 0.000000\n0.000000 0.130898 14.476235\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.648402 0.165445 Li\n0.500000 0.833857 0.329863 Li\n0.000000 0.003076 0.489815 Li\n0.500000 0.166505 0.665545 Li\n0.000000 0.338415 0.841902 Li\n0.500000 0.496139 0.008259 Li\n0.500000 0.178846 0.165747 Li\n0.000000 0.015344 0.006104 Mn\n0.000000 0.666046 0.666379 Mn\n0.000000 0.317373 0.326137 Co\n0.500000 0.492966 0.496032 Co\n0.500000 0.835088 0.835818 Co\n0.000000 0.037841 0.259745 O\n0.500000 0.167808 0.412959 O\n0.000000 0.367270 0.583781 O\n0.500000 0.509398 0.739247 O\n0.000000 0.702037 0.916311 O\n0.500000 0.853208 0.074650 O\n0.000000 0.309765 0.077530 O\n0.500000 0.494837 0.256873 O\n0.000000 0.619068 0.413939 O\n0.500000 0.820427 0.593159 O\n0.000000 0.967533 0.748968 O\n0.500000 0.158751 0.925790 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.066989090558571,
"density_atomic": 0.11148438785744391,
"volume": 215.27677965715716,
"volume_molar": 5.401779456062104,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.75750391,
"energy_per_atom": -6.5315626629166665,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:01.356000Z",
"spacegroup": 6
},
{
"id": "mp-643743",
"created_at": "2022-09-04T14:40:27.088319Z",
"structure_string": "Cu4 H4 Cl4 O4\n1.0\n6.827275 0.000000 0.000000\n0.000000 5.673813 0.000000\n0.000000 2.479874 5.472963\nCu H Cl O\n4 4 4 4\ndirect\n0.621470 0.229241 0.011382 Cu\n0.121470 0.270759 0.988618 Cu\n0.378530 0.770759 0.988618 Cu\n0.878530 0.729241 0.011382 Cu\n0.640527 0.005968 0.698653 H\n0.140527 0.494032 0.301347 H\n0.359473 0.994032 0.301347 H\n0.859473 0.505968 0.698653 H\n0.593102 0.370153 0.315534 Cl\n0.093102 0.129847 0.684466 Cl\n0.406898 0.629847 0.684466 Cl\n0.906898 0.870153 0.315534 Cl\n0.638662 0.944867 0.878099 O\n0.138662 0.555133 0.121901 O\n0.361338 0.055133 0.121901 O\n0.861338 0.444867 0.878099 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O",
"density": 3.6345101602464096,
"density_atomic": 0.0754701227061138,
"volume": 212.00442541090297,
"volume_molar": 7.979503072296116,
"formula_full": "Cu4 H4 Cl4 O4",
"formula_reduced": "CuHClO",
"formula_anonymous": "ABCD",
"energy": -73.13107715999999,
"energy_per_atom": -4.570692322499999,
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"updated_at": "2021-11-28T01:34:46.068000Z",
"spacegroup": 14
},
{
"id": "mp-560214",
"created_at": "2022-09-04T14:40:28.430612Z",
"structure_string": "Mo4 P4 Cl32 O4\n1.0\n8.421200 0.000000 0.000000\n0.000000 9.302314 0.000000\n0.000000 0.000000 17.238945\nMo P Cl O\n4 4 32 4\ndirect\n0.750000 0.078041 0.853006 Mo\n0.250000 0.921959 0.146994 Mo\n0.250000 0.578041 0.646994 Mo\n0.750000 0.421959 0.353006 Mo\n0.750000 0.718866 0.923844 P\n0.250000 0.218866 0.576156 P\n0.250000 0.281134 0.076156 P\n0.750000 0.781134 0.423844 P\n0.478280 0.050123 0.861549 Cl\n0.250000 0.433162 0.761188 Cl\n0.250000 0.717451 0.221144 Cl\n0.478280 0.449877 0.361549 Cl\n0.250000 0.066838 0.261188 Cl\n0.250000 0.715226 0.532250 Cl\n0.750000 0.933162 0.738812 Cl\n0.250000 0.784774 0.032250 Cl\n0.561589 0.635474 0.871537 Cl\n0.021720 0.050123 0.861549 Cl\n0.061589 0.135474 0.628463 Cl\n0.750000 0.284774 0.467750 Cl\n0.750000 0.566838 0.238812 Cl\n0.750000 0.858438 0.531055 Cl\n0.061589 0.364526 0.128463 Cl\n0.750000 0.217451 0.278856 Cl\n0.250000 0.358438 0.968945 Cl\n0.021720 0.449877 0.361549 Cl\n0.978280 0.949877 0.138451 Cl\n0.750000 0.641562 0.031055 Cl\n0.521720 0.550123 0.638451 Cl\n0.938411 0.864526 0.371537 Cl\n0.938411 0.635474 0.871537 Cl\n0.438411 0.364526 0.128463 Cl\n0.978280 0.550123 0.638451 Cl\n0.561589 0.864526 0.371537 Cl\n0.750000 0.282549 0.778856 Cl\n0.750000 0.215226 0.967750 Cl\n0.521720 0.949877 0.138451 Cl\n0.250000 0.141562 0.468945 Cl\n0.250000 0.782549 0.721144 Cl\n0.438411 0.135474 0.628463 Cl\n0.750000 0.879325 0.925556 O\n0.250000 0.120675 0.074444 O\n0.250000 0.379325 0.574444 O\n0.750000 0.620675 0.425556 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"P",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-P",
"density": 2.097926664701054,
"density_atomic": 0.03258194570087289,
"volume": 1350.4411432010095,
"volume_molar": 18.483060573754084,
"formula_full": "Mo4 P4 Cl32 O4",
"formula_reduced": "MoPCl8O",
"formula_anonymous": "ABCD8",
"energy": -203.75125068,
"energy_per_atom": -4.630710242727273,
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"updated_at": "2021-11-28T01:34:49.872000Z",
"spacegroup": 62
},
{
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