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{
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"results": [
{
"id": "mp-1219498",
"created_at": "2022-09-04T14:42:48.815752Z",
"structure_string": "Sb1 Pb3\n1.0\n1.730475 -2.997271 0.000000\n1.730475 2.997271 0.000000\n0.000000 0.000000 11.754285\nSb Pb\n1 3\ndirect\n0.333333 0.666667 0.500000 Sb\n0.333333 0.666667 0.000000 Pb\n0.000000 0.000000 0.745946 Pb\n0.000000 0.000000 0.254054 Pb\n",
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{
"id": "mp-1026454",
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"structure_string": "Mg14 Sb1 W1\n1.0\n6.287108 0.000000 0.000000\n-3.143554 5.444795 0.000000\n-0.000000 0.000000 10.109571\nMg Sb W\n14 1 1\ndirect\n0.166190 0.833094 0.125000 Mg\n0.166254 0.833127 0.625000 Mg\n0.666906 0.333810 0.125000 Mg\n0.666873 0.333746 0.625000 Mg\n0.666906 0.833094 0.125000 Mg\n0.666873 0.833127 0.625000 Mg\n0.328275 0.171725 0.364609 Mg\n0.328275 0.171725 0.885391 Mg\n0.328275 0.656552 0.364609 Mg\n0.328275 0.656552 0.885391 Mg\n0.843448 0.171725 0.364609 Mg\n0.843448 0.171725 0.885391 Mg\n0.833333 0.666667 0.373763 Mg\n0.833333 0.666667 0.876237 Mg\n0.166667 0.333333 0.625000 Sb\n0.166667 0.333333 0.125000 W\n",
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"formula_full": "Mg14 Sb1 W1",
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},
{
"id": "mp-1180707",
"created_at": "2022-09-04T14:42:48.819448Z",
"structure_string": "Li4 H8 Br4 O20\n1.0\n2.467407 8.923418 0.000000\n-2.467407 8.923418 0.000000\n0.000000 0.497180 11.156761\nLi H Br O\n4 8 4 20\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.463363 0.536637 0.250000 Li\n0.536637 0.463363 0.750000 Li\n0.606346 0.628337 0.868681 H\n0.371663 0.393654 0.631319 H\n0.393654 0.371663 0.131319 H\n0.628337 0.606346 0.368681 H\n0.998805 0.363530 0.034516 H\n0.636470 0.001195 0.465484 H\n0.001195 0.636470 0.965484 H\n0.363530 0.998805 0.534516 H\n0.842442 0.876522 0.260200 Br\n0.123478 0.157558 0.239800 Br\n0.157558 0.123478 0.739800 Br\n0.876522 0.842442 0.760200 Br\n0.721073 0.859270 0.411270 O\n0.140730 0.278927 0.088730 O\n0.278927 0.140730 0.588730 O\n0.859270 0.721073 0.911270 O\n0.677115 0.931878 0.154933 O\n0.068122 0.322885 0.345067 O\n0.322885 0.068122 0.845067 O\n0.931878 0.677115 0.654933 O\n0.137553 0.750557 0.146824 O\n0.249443 0.862447 0.353176 O\n0.862447 0.249443 0.853177 O\n0.750557 0.137553 0.646824 O\n0.636093 0.192962 0.288881 O\n0.807038 0.363907 0.211119 O\n0.363907 0.807038 0.711119 O\n0.192962 0.636093 0.788881 O\n0.467243 0.736878 0.424865 O\n0.263122 0.532757 0.075135 O\n0.532757 0.263122 0.575135 O\n0.736878 0.467243 0.924865 O\n",
"nsites": 36,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-H-Li-O",
"density": 2.282917757349742,
"density_atomic": 0.07327609984629224,
"volume": 491.29252342189983,
"volume_molar": 8.218424251061883,
"formula_full": "Li4 H8 Br4 O20",
"formula_reduced": "LiH2BrO5",
"formula_anonymous": "ABC2D5",
"energy": -170.82194316000002,
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"spacegroup": 15
},
{
"id": "mp-756667",
"created_at": "2022-09-04T14:42:48.824507Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-1.059666 -0.360917 5.860547\n6.376321 -0.029545 0.035121\n2.632671 8.976258 0.085329\nLi Ni P O\n4 4 4 16\ndirect\n0.596030 0.170397 0.267700 Li\n0.404102 0.829227 0.732215 Li\n0.431121 0.339388 0.670493 Li\n0.568592 0.660230 0.329392 Li\n0.013606 0.923163 0.284457 Ni\n0.804629 0.354936 0.933057 Ni\n0.986387 0.076743 0.715744 Ni\n0.195570 0.645527 0.066720 Ni\n0.161192 0.283192 0.379268 P\n0.838551 0.716878 0.620681 P\n0.284970 0.181654 0.999035 P\n0.715331 0.818440 0.001039 P\n0.530310 0.258507 0.051137 O\n0.470130 0.741458 0.948797 O\n0.304955 0.107007 0.365850 O\n0.695250 0.893473 0.634011 O\n0.918982 0.210360 0.314807 O\n0.080856 0.789178 0.685244 O\n0.803014 0.048526 0.894458 O\n0.197337 0.951599 0.105667 O\n0.131550 0.350828 0.010031 O\n0.868726 0.649219 0.990138 O\n0.162344 0.289199 0.544194 O\n0.837381 0.710585 0.455817 O\n0.274635 0.165922 0.836231 O\n0.725444 0.834011 0.163858 O\n0.729886 0.480853 0.710170 O\n0.269119 0.519501 0.289790 O\n",
"nsites": 28,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.1712544758704087,
"density_atomic": 0.08323747806912418,
"volume": 336.38693350064653,
"volume_molar": 7.234890940591617,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.94664057,
"energy_per_atom": -6.998094306071429,
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"spacegroup": 2
},
{
"id": "mp-1219977",
"created_at": "2022-09-04T14:42:48.829313Z",
"structure_string": "Pr1 Cu1 Ge1\n1.0\n2.119488 -3.671061 0.000000\n2.119488 3.671061 0.000000\n0.000000 0.000000 4.157109\nPr Cu Ge\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 3,
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],
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"density": 7.112654288183622,
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"volume": 64.69101579929176,
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"formula_full": "Pr1 Cu1 Ge1",
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"formula_anonymous": "ABC",
"energy": -15.338124960000002,
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"updated_at": "2021-11-28T01:35:53.826000Z",
"spacegroup": 187
},
{
"id": "mp-647004",
"created_at": "2022-09-04T14:42:48.829925Z",
"structure_string": "Ti4 Br4 O4\n1.0\n3.384391 0.000000 0.000000\n0.000000 7.565661 0.000000\n0.000000 2.457064 10.197612\nTi Br O\n4 4 4\ndirect\n0.000000 0.319198 0.730255 Ti\n0.000000 0.680802 0.269745 Ti\n0.000000 0.890557 0.903283 Ti\n0.000000 0.109443 0.096717 Ti\n0.000000 0.971511 0.345798 Br\n0.000000 0.590884 0.834715 Br\n0.000000 0.409116 0.165285 Br\n0.000000 0.028489 0.654202 Br\n0.000000 0.851924 0.090558 O\n0.000000 0.543741 0.437009 O\n0.000000 0.456259 0.562991 O\n0.000000 0.148076 0.909442 O\n",
"nsites": 12,
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"elements": [
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"Br",
"O"
],
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"density": 3.6572333958620913,
"density_atomic": 0.0459573896497446,
"volume": 261.1114358638663,
"volume_molar": 13.10374850681596,
"formula_full": "Ti4 Br4 O4",
"formula_reduced": "TiBrO",
"formula_anonymous": "ABC",
"energy": -76.14469764,
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"updated_at": "2021-11-28T01:35:52.633000Z",
"spacegroup": 10
},
{
"id": "mp-1233250",
"created_at": "2022-09-04T14:42:48.844931Z",
"structure_string": "Sr6 Mg1 W4 O18\n1.0\n4.644487 2.949493 5.089899\n-5.668612 3.378499 5.966280\n-0.102753 -5.398192 4.842006\nSr Mg W O\n6 1 4 18\ndirect\n0.220384 0.008909 0.733149 Sr\n0.156548 0.480117 0.787020 Sr\n0.470337 0.710363 0.132333 Sr\n0.721162 0.283736 0.937429 Sr\n0.988687 0.650201 0.258294 Sr\n0.653868 0.997864 0.359932 Sr\n0.736096 0.326778 0.391900 Mg\n0.829917 0.836478 0.823035 W\n0.348317 0.338625 0.329933 W\n0.147746 0.153601 0.159626 W\n0.639225 0.642066 0.649592 W\n0.210994 0.942838 0.134952 O\n0.075647 0.760977 0.861203 O\n0.555604 0.837673 0.786110 O\n0.236971 0.521864 0.433175 O\n0.185307 0.172987 0.429472 O\n0.138412 0.402484 0.147697 O\n0.476523 0.527273 0.788193 O\n0.512891 0.756804 0.453950 O\n0.745096 0.837679 0.082992 O\n0.087775 0.223116 0.893481 O\n0.521846 0.226685 0.512405 O\n0.851935 0.782780 0.556716 O\n0.566580 0.433626 0.201556 O\n0.800890 0.593316 0.860921 O\n0.793056 0.488737 0.515327 O\n0.433191 0.178787 0.138719 O\n0.875575 0.173477 0.233550 O\n0.840850 0.040517 0.746627 O\n",
"nsites": 29,
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],
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"formula_full": "Sr6 Mg1 W4 O18",
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"energy": -232.70847057,
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"spacegroup": 1
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{
"id": "mp-1220120",
"created_at": "2022-09-04T14:42:48.854906Z",
"structure_string": "Pr4 Fe29 Si5\n1.0\n6.469795 0.000000 0.000000\n0.864070 6.441972 0.000000\n1.840662 1.511113 12.707198\nPr Fe Si\n4 29 5\ndirect\n0.348267 0.344537 0.673270 Pr\n0.345639 0.347355 0.173828 Pr\n0.654361 0.652645 0.826172 Pr\n0.651733 0.655463 0.326730 Pr\n0.286658 0.709384 0.498972 Fe\n0.285930 0.715560 0.999838 Fe\n0.000142 0.285973 0.856750 Fe\n0.000961 0.289585 0.356890 Fe\n0.717724 0.000108 0.640942 Fe\n0.715230 0.000562 0.142481 Fe\n0.999039 0.710415 0.643110 Fe\n0.999858 0.714027 0.143250 Fe\n0.284770 0.999438 0.857519 Fe\n0.282276 0.999892 0.359058 Fe\n0.714070 0.284440 0.000162 Fe\n0.713342 0.290616 0.501028 Fe\n0.664034 0.666012 0.575140 Fe\n0.660969 0.661752 0.077379 Fe\n0.154051 0.662661 0.830416 Fe\n0.150668 0.664784 0.332282 Fe\n0.660340 0.154220 0.830208 Fe\n0.658852 0.160670 0.329361 Fe\n0.339031 0.338248 0.922621 Fe\n0.335966 0.333988 0.424860 Fe\n0.849332 0.335216 0.667718 Fe\n0.845949 0.337339 0.169584 Fe\n0.341148 0.839330 0.670639 Fe\n0.339660 0.845780 0.169792 Fe\n0.000557 0.000080 0.749752 Fe\n0.999443 0.999920 0.250248 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Si\n0.107547 0.080591 0.553618 Si\n0.099967 0.100022 0.050016 Si\n0.900033 0.899978 0.949984 Si\n0.892453 0.919409 0.446382 Si\n",
"nsites": 38,
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"elements": [
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],
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"density": 7.2852493121443125,
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"volume": 529.6136255527189,
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"formula_full": "Pr4 Fe29 Si5",
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"formula_anonymous": "A4B5C29",
"energy": -293.41157501,
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"spacegroup": 2
},
{
"id": "mp-1222409",
"created_at": "2022-09-04T14:42:48.881994Z",
"structure_string": "Li2 Ga2 B2 H6 O10\n1.0\n4.208660 2.438890 0.000000\n-4.208660 2.438890 0.000000\n0.000000 0.000918 12.290658\nLi Ga B H O\n2 2 2 6 10\ndirect\n0.998896 0.998084 0.845594 Li\n0.998084 0.998896 0.345594 Li\n0.331266 0.665433 0.731996 Ga\n0.665433 0.331266 0.231996 Ga\n0.665672 0.332820 0.784087 B\n0.332820 0.665672 0.284087 B\n0.533782 0.766718 0.552971 H\n0.766718 0.533782 0.052971 H\n0.887694 0.105499 0.035350 H\n0.218118 0.105238 0.035326 H\n0.105499 0.887694 0.535350 H\n0.105238 0.218118 0.535326 H\n0.996195 0.991406 0.007862 O\n0.991406 0.996195 0.507862 O\n0.313626 0.655267 0.581033 O\n0.655267 0.313626 0.081033 O\n0.660231 0.613687 0.784289 O\n0.952300 0.338962 0.784562 O\n0.386225 0.047282 0.785040 O\n0.613687 0.660231 0.284289 O\n0.338962 0.952300 0.284562 O\n0.047282 0.386225 0.285040 O\n",
"nsites": 22,
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"chemical_system": "B-Ga-H-Li-O",
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"volume": 252.3139050220562,
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"formula_full": "Li2 Ga2 B2 H6 O10",
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{
"id": "mp-973756",
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"structure_string": "Lu2 Mo2 C3\n1.0\n1.671133 5.628789 0.000000\n-1.671133 5.628789 0.000000\n0.000000 1.839390 5.287947\nLu Mo C\n2 2 3\ndirect\n0.383951 0.383951 0.317643 Lu\n0.616049 0.616049 0.682357 Lu\n0.147584 0.147584 0.133953 Mo\n0.852416 0.852416 0.866047 Mo\n0.731442 0.731442 0.247159 C\n0.268558 0.268558 0.752841 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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],
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"density": 9.64535485821585,
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"formula_full": "Lu2 Mo2 C3",
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{
"id": "mp-1210679",
"created_at": "2022-09-04T14:42:43.847748Z",
"structure_string": "Ni3 H6 S1 O3\n1.0\n-3.344676 -5.227674 -0.827442\n-5.160798 6.255858 -0.162472\n-1.087023 -0.534763 -8.701947\nNi H S O\n3 6 1 3\ndirect\n0.010781 0.981866 0.446471 Ni\n0.421552 0.498720 0.008126 Ni\n0.924881 0.506176 0.008858 Ni\n0.743922 0.270051 0.727309 H\n0.760717 0.823769 0.280939 H\n0.511156 0.846106 0.868749 H\n0.894245 0.015312 0.726177 H\n0.573667 0.808800 0.801853 H\n0.838917 0.277290 0.767571 H\n0.963327 0.955704 0.214611 S\n0.678868 0.572202 0.065631 O\n0.162335 0.430197 0.952981 O\n0.025303 0.013806 0.640396 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S",
"density": 1.0663083876934658,
"density_atomic": 0.031838986444468774,
"volume": 408.30445474995406,
"volume_molar": 18.914360764917493,
"formula_full": "Ni3 H6 S1 O3",
"formula_reduced": "Ni3H6SO3",
"formula_anonymous": "AB3C3D6",
"energy": -59.23557636,
"energy_per_atom": -4.556582796923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.04857636,
"band_gap": 2.2922,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.831000Z",
"spacegroup": 1
},
{
"id": "mp-1226407",
"created_at": "2022-09-04T14:42:50.758371Z",
"structure_string": "Dy4 Mn2 Co2 O12\n1.0\n0.000000 -0.295775 3.764976\n5.742272 0.000000 0.000000\n0.000000 12.231874 -0.955738\nDy Mn Co O\n4 2 2 12\ndirect\n0.580967 0.640372 0.240408 Dy\n0.919033 0.140372 0.259592 Dy\n0.419033 0.359628 0.759592 Dy\n0.080967 0.859628 0.740408 Dy\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.779187 0.736872 0.074620 O\n0.720813 0.236872 0.425380 O\n0.265628 0.240923 0.580976 O\n0.234372 0.740923 0.919024 O\n0.220813 0.263128 0.925380 O\n0.279187 0.763128 0.574620 O\n0.734372 0.759077 0.419024 O\n0.765628 0.259077 0.080976 O\n0.373246 0.980068 0.216803 O\n0.126754 0.480068 0.283197 O\n0.626754 0.019932 0.783197 O\n0.873246 0.519932 0.716803 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Dy-Mn-O",
"density": 6.75865801836271,
"density_atomic": 0.07609656465541365,
"volume": 262.8239538876104,
"volume_molar": 7.9138142270546945,
"formula_full": "Dy4 Mn2 Co2 O12",
"formula_reduced": "Dy2MnCoO6",
"formula_anonymous": "ABC2D6",
"energy": -158.99676865,
"energy_per_atom": -7.9498384325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.14076865,
"band_gap": 0.6013,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.765000Z",
"spacegroup": 14
}
]
}