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{
"id": "mp-851088",
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"structure_string": "Li10 V6 P16 O58\n1.0\n4.887497 8.470170 0.000000\n-4.887497 8.470170 0.000000\n0.000000 0.077847 14.076654\nLi V P O\n10 6 16 58\ndirect\n0.666309 0.236853 0.058970 Li\n0.664012 0.096551 0.559725 Li\n0.236853 0.666309 0.558970 Li\n0.096551 0.664012 0.059725 Li\n0.236420 0.100807 0.060155 Li\n0.100807 0.236420 0.560155 Li\n0.765119 0.334396 0.440183 Li\n0.334396 0.765119 0.940183 Li\n0.956106 0.021384 0.994659 Li\n0.021384 0.956106 0.494659 Li\n0.997282 0.565657 0.251126 V\n0.999623 0.437147 0.752142 V\n0.565657 0.997282 0.751126 V\n0.437147 0.999623 0.252142 V\n0.565169 0.435892 0.246370 V\n0.435892 0.565169 0.746370 V\n0.686307 0.224590 0.841042 P\n0.689150 0.088659 0.345039 P\n0.224590 0.686307 0.341042 P\n0.331479 0.334387 0.130955 P\n0.334387 0.331479 0.630955 P\n0.088659 0.689150 0.845039 P\n0.917605 0.780136 0.661824 P\n0.227083 0.087164 0.842102 P\n0.780136 0.917605 0.161824 P\n0.087164 0.227083 0.342102 P\n0.916457 0.307281 0.157757 P\n0.668400 0.664386 0.368779 P\n0.664386 0.668400 0.868779 P\n0.774439 0.315844 0.659506 P\n0.307281 0.916457 0.657757 P\n0.315844 0.774439 0.159506 P\n0.769719 0.231515 0.571011 O\n0.663556 0.259148 0.333093 O\n0.798928 0.010236 0.081912 O\n0.657065 0.082557 0.829023 O\n0.533139 0.381534 0.830561 O\n0.487511 0.325696 0.167624 O\n0.381534 0.533139 0.330561 O\n0.231515 0.769719 0.071011 O\n0.259148 0.663556 0.833093 O\n0.489046 0.186677 0.672881 O\n0.530215 0.095466 0.331356 O\n0.325696 0.487511 0.667624 O\n0.324751 0.339385 0.024769 O\n0.339385 0.324751 0.524769 O\n0.186677 0.489046 0.172881 O\n0.383804 0.088054 0.826551 O\n0.326131 0.188010 0.173158 O\n0.082557 0.657065 0.329023 O\n0.986818 0.805852 0.760003 O\n0.010236 0.798928 0.581912 O\n0.018537 0.773170 0.937785 O\n0.095466 0.530215 0.831356 O\n0.188010 0.326131 0.673158 O\n0.918080 0.743217 0.159888 O\n0.088054 0.383804 0.326551 O\n0.253781 0.088865 0.338844 O\n0.805852 0.986818 0.260003 O\n0.773170 0.018537 0.437785 O\n0.201040 0.011942 0.576379 O\n0.743217 0.918080 0.659888 O\n0.926182 0.618764 0.669965 O\n0.088865 0.253781 0.838844 O\n0.814231 0.666507 0.318042 O\n0.921016 0.462928 0.169263 O\n0.011942 0.201040 0.076379 O\n0.999746 0.231778 0.433925 O\n0.986703 0.211202 0.256795 O\n0.917424 0.341447 0.658917 O\n0.666507 0.814231 0.818042 O\n0.618764 0.926182 0.169965 O\n0.806272 0.522046 0.823019 O\n0.657586 0.682405 0.973699 O\n0.682405 0.657586 0.473699 O\n0.673887 0.512754 0.330622 O\n0.462928 0.921016 0.669263 O\n0.522046 0.806272 0.323019 O\n0.743746 0.342239 0.154943 O\n0.798878 0.206736 0.751722 O\n0.773651 0.204368 0.931976 O\n0.618520 0.473520 0.673916 O\n0.512754 0.673887 0.830622 O\n0.473520 0.618520 0.173916 O\n0.341447 0.917424 0.158917 O\n0.231778 0.999746 0.933925 O\n0.211202 0.986703 0.756795 O\n0.342239 0.743746 0.654943 O\n0.204368 0.773651 0.431976 O\n0.206736 0.798878 0.251722 O\n",
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"formula_full": "Li10 V6 P16 O58",
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"spacegroup": 9
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{
"id": "mp-1110678",
"created_at": "2022-09-04T14:45:39.225773Z",
"structure_string": "Rb2 Na1 Mo1 Cl6\n1.0\n0.000000 5.229608 5.229608\n5.229608 0.000000 5.229608\n5.229608 5.229608 0.000000\nRb Na Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.764471 0.235529 0.235529 Cl\n0.235529 0.235529 0.764471 Cl\n0.235529 0.764471 0.764471 Cl\n0.235529 0.764471 0.235529 Cl\n0.764471 0.235529 0.764471 Cl\n0.764471 0.764471 0.235529 Cl\n",
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{
"id": "mp-505751",
"created_at": "2022-09-04T14:45:39.230802Z",
"structure_string": "Mn4 In4 O14\n1.0\n-4.941098 -4.941097 -0.000018\n-4.941099 -0.000017 -4.941105\n-0.000019 -4.941095 -4.941103\nMn In O\n4 4 14\ndirect\n0.000002 0.999996 0.499999 Mn\n0.999997 0.500003 0.000001 Mn\n0.500002 0.000002 0.999998 Mn\n0.000002 0.999998 0.000002 Mn\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.331849 0.918151 0.918151 O\n0.918150 0.331850 0.331849 O\n0.918151 0.331849 0.918151 O\n0.331849 0.918151 0.331849 O\n0.918151 0.918151 0.331849 O\n0.331849 0.331849 0.918151 O\n0.668150 0.081849 0.081849 O\n0.081849 0.668151 0.668151 O\n0.081849 0.668151 0.081849 O\n0.668150 0.081849 0.668151 O\n0.081849 0.081849 0.668151 O\n0.668151 0.668150 0.081849 O\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625000 O\n",
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"elements": [
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"volume": 241.26727600241094,
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"formula_full": "Mn4 In4 O14",
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},
{
"id": "mp-1206835",
"created_at": "2022-09-04T14:45:54.137469Z",
"structure_string": "Na2 Zn1 Sb2\n1.0\n6.577375 0.000000 0.000000\n0.000000 6.577375 0.000000\n0.000000 0.000000 14.691422\nNa Zn Sb\n2 1 2\ndirect\n0.000000 0.000000 0.625687 Na\n0.000000 0.000000 0.374313 Na\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.171087 Sb\n0.000000 0.000000 0.828913 Sb\n",
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],
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"volume": 635.5782695408897,
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"formula_full": "Na2 Zn1 Sb2",
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{
"id": "mp-1227172",
"created_at": "2022-09-04T14:45:38.793530Z",
"structure_string": "Ce4 Mo6 O24\n1.0\n5.776896 3.820724 0.000000\n-5.776896 3.820724 0.000000\n0.000000 3.777077 11.334683\nCe Mo O\n4 6 24\ndirect\n0.204453 0.451928 0.590299 Ce\n0.548072 0.795547 0.909701 Ce\n0.451928 0.204453 0.090299 Ce\n0.795547 0.548072 0.409701 Ce\n0.711246 0.961778 0.577261 Mo\n0.038222 0.288754 0.922739 Mo\n0.375926 0.624074 0.250000 Mo\n0.288754 0.038222 0.422739 Mo\n0.624074 0.375926 0.750000 Mo\n0.961778 0.711246 0.077261 Mo\n0.062034 0.466388 0.787558 O\n0.427301 0.835796 0.111446 O\n0.715162 0.164996 0.460554 O\n0.533612 0.937966 0.712442 O\n0.835004 0.284838 0.039446 O\n0.164204 0.572699 0.388554 O\n0.702137 0.637400 0.785408 O\n0.071832 0.977244 0.102458 O\n0.389531 0.308165 0.455353 O\n0.362600 0.297863 0.714592 O\n0.691835 0.610469 0.044647 O\n0.022756 0.928168 0.397542 O\n0.572699 0.164204 0.888554 O\n0.937966 0.533612 0.212442 O\n0.284838 0.835004 0.539446 O\n0.164996 0.715162 0.960554 O\n0.466388 0.062034 0.287558 O\n0.835796 0.427301 0.611446 O\n0.928168 0.022756 0.897542 O\n0.297863 0.362600 0.214592 O\n0.610469 0.691835 0.544647 O\n0.308165 0.389531 0.955353 O\n0.637400 0.702137 0.285408 O\n0.977244 0.071832 0.602458 O\n",
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"formula_full": "Ce4 Mo6 O24",
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{
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"structure_string": "Sr4 Yb2 Ta2 O12\n1.0\n5.812327 0.000000 0.000000\n0.000000 6.032237 0.000000\n0.000000 0.000000 8.457771\nSr Yb Ta O\n4 2 2 12\ndirect\n0.975037 0.462286 0.249974 Sr\n0.975037 0.537714 0.750026 Sr\n0.475037 0.962286 0.250026 Sr\n0.475037 0.037714 0.749974 Sr\n0.003700 0.000000 0.000000 Yb\n0.503700 0.500000 0.500000 Yb\n0.984347 0.000000 0.500000 Ta\n0.484347 0.500000 0.000000 Ta\n0.459661 0.529762 0.235029 O\n0.459661 0.470238 0.764971 O\n0.959661 0.029762 0.264971 O\n0.959661 0.970238 0.735029 O\n0.283853 0.183672 0.492933 O\n0.283853 0.816328 0.507067 O\n0.783853 0.683672 0.007067 O\n0.783853 0.316328 0.992933 O\n0.303526 0.230820 0.019160 O\n0.303526 0.769180 0.980840 O\n0.803526 0.730820 0.480840 O\n0.803526 0.269180 0.519160 O\n",
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{
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"structure_string": "Ba2 Be4 Si4 O14\n1.0\n4.732313 0.000000 0.000000\n0.000000 4.972275 0.000000\n0.000000 0.000000 11.802754\nBa Be Si O\n2 4 4 14\ndirect\n0.015466 0.202169 0.000000 Ba\n0.515466 0.797831 0.500000 Ba\n0.516614 0.168660 0.251044 Be\n0.016614 0.831340 0.248956 Be\n0.516614 0.168660 0.748956 Be\n0.016614 0.831340 0.751044 Be\n0.031455 0.324283 0.371415 Si\n0.531455 0.675717 0.128585 Si\n0.531455 0.675717 0.871415 Si\n0.031455 0.324283 0.628585 Si\n0.419589 0.771928 0.000000 O\n0.919589 0.228072 0.500000 O\n0.369177 0.265696 0.633391 O\n0.869177 0.734304 0.866609 O\n0.369177 0.265696 0.366609 O\n0.869177 0.734304 0.133391 O\n0.964712 0.643783 0.640411 O\n0.464712 0.356217 0.859589 O\n0.464712 0.356217 0.140411 O\n0.964712 0.643783 0.359589 O\n0.365716 0.868397 0.778472 O\n0.865716 0.131603 0.721528 O\n0.865716 0.131603 0.278472 O\n0.365716 0.868397 0.221528 O\n",
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{
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"created_at": "2022-09-04T14:45:38.813340Z",
"structure_string": "Ti3 Cu2 Sb1 P6 O24\n1.0\n7.560356 -4.360651 0.000000\n7.560356 4.360651 0.000000\n5.045226 0.000000 7.121794\nTi Cu Sb P O\n3 2 1 6 24\ndirect\n0.142050 0.142050 0.142050 Ti\n0.356754 0.356754 0.356754 Ti\n0.641669 0.641669 0.641669 Ti\n0.005944 0.005944 0.005944 Cu\n0.499857 0.499857 0.499857 Cu\n0.857228 0.857228 0.857228 Sb\n0.453168 0.747878 0.043378 P\n0.747878 0.043378 0.453168 P\n0.961278 0.535647 0.254367 P\n0.254367 0.961278 0.535647 P\n0.535647 0.254367 0.961278 P\n0.043378 0.453168 0.747878 P\n0.490201 0.311903 0.122494 O\n0.122494 0.490201 0.311903 O\n0.265142 0.914960 0.060148 O\n0.311903 0.122494 0.490201 O\n0.606258 0.800475 0.024248 O\n0.430918 0.581694 0.229921 O\n0.914960 0.060148 0.265142 O\n0.581694 0.229921 0.430918 O\n0.000377 0.375923 0.195557 O\n0.229921 0.430918 0.581694 O\n0.950368 0.727989 0.092511 O\n0.195557 0.000377 0.375923 O\n0.800475 0.024248 0.606258 O\n0.060148 0.265142 0.914960 O\n0.771795 0.554799 0.419196 O\n0.024248 0.606258 0.800475 O\n0.419196 0.771795 0.554799 O\n0.092511 0.950368 0.727989 O\n0.554799 0.419196 0.771795 O\n0.375923 0.195557 0.000377 O\n0.697550 0.874418 0.501935 O\n0.727989 0.092511 0.950368 O\n0.874418 0.501935 0.697550 O\n0.501935 0.697550 0.874418 O\n",
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{
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"structure_string": "Y2 Al1 Cu1\n1.0\n-5.718200 5.746012 8.092090\n5.718200 -5.746012 8.092090\n5.718200 5.746012 -8.092090\nY Al Cu\n2 1 1\ndirect\n0.254619 0.000000 0.254619 Y\n0.745381 0.000000 0.745381 Y\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
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"Al",
"Cu"
],
"chemical_system": "Al-Cu-Y",
"density": 0.4189736546798966,
"density_atomic": 0.0037610874015290676,
"volume": 1063.522213914466,
"volume_molar": 160.1170118394936,
"formula_full": "Y2 Al1 Cu1",
"formula_reduced": "Y2AlCu",
"formula_anonymous": "ABC2",
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -11.25694896,
"band_gap": 0.1400000000000001,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:14.065000Z",
"spacegroup": 71
},
{
"id": "mp-584116",
"created_at": "2022-09-04T14:45:38.995932Z",
"structure_string": "Bi3 P2 O10\n1.0\n5.565872 0.000000 0.000000\n-0.785913 6.748404 0.000000\n-2.328531 -2.478213 6.192543\nBi P O\n3 2 10\ndirect\n0.601076 0.823243 0.246054 Bi\n0.264472 0.589989 0.674993 Bi\n0.018174 0.997693 0.991722 Bi\n0.615351 0.388804 0.334599 P\n0.249124 0.055809 0.579075 P\n0.085508 0.910608 0.654704 O\n0.195102 0.728339 0.983720 O\n0.660165 0.771145 0.934634 O\n0.056959 0.026957 0.346090 O\n0.381187 0.486001 0.360843 O\n0.492203 0.972220 0.576184 O\n0.826307 0.418944 0.555633 O\n0.735722 0.504532 0.217482 O\n0.502622 0.145589 0.194245 O\n0.319057 0.289787 0.735988 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 6.0602909244589505,
"density_atomic": 0.06448934106165388,
"volume": 232.59657724924676,
"volume_molar": 9.338195523261183,
"formula_full": "Bi3 P2 O10",
"formula_reduced": "Bi3(PO5)2",
"formula_anonymous": "A2B3C10",
"energy": -104.13502481,
"energy_per_atom": -6.942334987333334,
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"updated_at": "2021-11-28T01:37:05.295000Z",
"spacegroup": 1
},
{
"id": "mp-1022207",
"created_at": "2022-09-04T14:45:39.015348Z",
"structure_string": "Mg6 Fe1 C1\n1.0\n4.117216 -4.659396 0.000000\n4.117216 4.659396 0.000000\n0.000000 0.000000 3.762081\nMg Fe C\n6 1 1\ndirect\n0.393353 0.106726 0.500000 Mg\n0.893274 0.606647 0.500000 Mg\n0.203164 0.434133 0.000000 Mg\n0.565867 0.796836 0.000000 Mg\n0.699898 0.300102 0.000000 Mg\n0.100829 0.899171 0.000000 Mg\n0.894900 0.105100 0.500000 Fe\n0.248719 0.751281 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Fe",
"C"
],
"chemical_system": "C-Fe-Mg",
"density": 2.458290174595159,
"density_atomic": 0.05542409048599146,
"volume": 144.3415657316382,
"volume_molar": 10.865565329433972,
"formula_full": "Mg6 Fe1 C1",
"formula_reduced": "Mg6FeC",
"formula_anonymous": "ABC6",
"energy": -23.81146578,
"energy_per_atom": -2.9764332225,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -23.81146578,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:05.263000Z",
"spacegroup": 38
},
{
"id": "mp-1175029",
"created_at": "2022-09-04T14:45:38.091879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.979025 0.000000 0.000000\n-1.309901 7.510957 0.000000\n-1.252239 -0.494851 9.664903\nLi Mn Co O\n7 2 3 12\ndirect\n0.742282 0.743100 0.755515 Li\n0.909495 0.588562 0.238970 Li\n0.085114 0.415592 0.752780 Li\n0.262244 0.252175 0.252710 Li\n0.427432 0.087741 0.750378 Li\n0.564403 0.906850 0.243074 Li\n0.349568 0.670743 0.009867 Li\n0.992770 0.993669 0.000330 Mn\n0.166360 0.833150 0.500425 Mn\n0.494796 0.497784 0.500410 Co\n0.669703 0.346552 0.995271 Co\n0.838665 0.168320 0.499389 Co\n0.397246 0.892285 0.890264 O\n0.498538 0.698861 0.383212 O\n0.699421 0.520905 0.883952 O\n0.882480 0.369212 0.383909 O\n0.013775 0.209612 0.888897 O\n0.231391 0.040427 0.386076 O\n0.107711 0.628958 0.617611 O\n0.312897 0.439473 0.113225 O\n0.451400 0.297785 0.615490 O\n0.601547 0.121687 0.101512 O\n0.835707 0.966908 0.618403 O\n0.965055 0.809651 0.118331 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0485850998612944,
"density_atomic": 0.11097989728927812,
"volume": 216.25538125559848,
"volume_molar": 5.426334775119498,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.0005136,
"energy_per_atom": -6.541688066666667,
"energy_above_hull": null,
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"energy_uncorrected": -140.5065136,
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"updated_at": "2021-11-28T01:37:16.360000Z",
"spacegroup": 1
}
]
}