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{
"id": "mp-849624",
"created_at": "2022-09-04T14:43:05.316950Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n3.173885 8.305418 0.000000\n-3.173885 8.305418 0.000000\n0.000000 0.162797 14.313002\nLi Mn B O\n8 12 12 36\ndirect\n0.669474 0.669474 0.140995 Li\n0.685598 0.685598 0.850743 Li\n0.145871 0.145871 0.512670 Li\n0.169524 0.169524 0.140076 Li\n0.920001 0.920001 0.639943 Li\n0.394355 0.394355 0.009251 Li\n0.418982 0.418982 0.640874 Li\n0.435302 0.435302 0.350473 Li\n0.344130 0.843141 0.324722 Mn\n0.340355 0.841883 0.685769 Mn\n0.092931 0.593650 0.824181 Mn\n0.087677 0.595312 0.185137 Mn\n0.060866 0.571736 0.489382 Mn\n0.312458 0.820575 0.989922 Mn\n0.820575 0.312458 0.989922 Mn\n0.571736 0.060866 0.489382 Mn\n0.595312 0.087677 0.185137 Mn\n0.593650 0.092931 0.824181 Mn\n0.841883 0.340355 0.685769 Mn\n0.843141 0.344130 0.324722 Mn\n0.746892 0.746892 0.328864 B\n0.500508 0.500508 0.164178 B\n0.500310 0.500310 0.832100 B\n0.249518 0.747692 0.503248 B\n0.498533 0.997857 0.003172 B\n0.753100 0.753100 0.666391 B\n0.996804 0.996804 0.830425 B\n0.004684 0.004684 0.167733 B\n0.997857 0.498533 0.003172 B\n0.747692 0.249518 0.503248 B\n0.252117 0.252117 0.664151 B\n0.250724 0.250724 0.332880 B\n0.977935 0.510753 0.907452 O\n0.510391 0.510391 0.735420 O\n0.506479 0.506479 0.067078 O\n0.568397 0.568397 0.889163 O\n0.568203 0.568203 0.219168 O\n0.669187 0.669187 0.364468 O\n0.675982 0.675982 0.705823 O\n0.092482 0.550314 0.046699 O\n0.262911 0.726830 0.407475 O\n0.510753 0.977935 0.907452 O\n0.431642 0.922853 0.056937 O\n0.179634 0.675127 0.556605 O\n0.303601 0.840078 0.546743 O\n0.760454 0.760454 0.232048 O\n0.811785 0.811785 0.388814 O\n0.818981 0.818981 0.725081 O\n0.068075 0.068075 0.231088 O\n0.766571 0.766571 0.571169 O\n0.919734 0.919734 0.867408 O\n0.925541 0.925541 0.196260 O\n0.009652 0.009652 0.733615 O\n0.174995 0.174995 0.375113 O\n0.025242 0.025242 0.073711 O\n0.062166 0.062166 0.889741 O\n0.173721 0.173721 0.696278 O\n0.840078 0.303601 0.546743 O\n0.675127 0.179634 0.556605 O\n0.922853 0.431642 0.056937 O\n0.726830 0.262911 0.407475 O\n0.550314 0.092482 0.046699 O\n0.264283 0.264283 0.567261 O\n0.317711 0.317711 0.723549 O\n0.319449 0.319449 0.389062 O\n0.423840 0.423840 0.872436 O\n0.259781 0.259781 0.236308 O\n0.424569 0.424569 0.206924 O\n",
"nsites": 68,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1259021506886935,
"density_atomic": 0.0901146714169838,
"volume": 754.5941069389964,
"volume_molar": 6.682752836254602,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
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"energy": -548.28725838,
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"energy_uncorrected": -503.53925838,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:55.324000Z",
"spacegroup": 8
},
{
"id": "mp-11743",
"created_at": "2022-09-04T14:43:05.326478Z",
"structure_string": "Li1 Y1 Ga4\n1.0\n2.177412 -3.771387 0.000000\n2.177412 3.771387 0.000000\n0.000000 0.000000 6.906499\nLi Y Ga\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.308640 Ga\n0.666667 0.333333 0.776838 Ga\n0.333333 0.666667 0.691360 Ga\n0.666667 0.333333 0.223162 Ga\n",
"nsites": 6,
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"elements": [
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"density": 5.485903406534744,
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"volume": 113.43045148343633,
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"formula_full": "Li1 Y1 Ga4",
"formula_reduced": "LiYGa4",
"formula_anonymous": "ABC4",
"energy": -23.49517461,
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"updated_at": "2021-11-28T01:35:56.062000Z",
"spacegroup": 187
},
{
"id": "mp-752473",
"created_at": "2022-09-04T14:43:05.340560Z",
"structure_string": "Sm1 Th4 O10\n1.0\n-4.435038 4.435038 2.805821\n4.435038 -4.435038 2.805821\n4.435038 4.435038 -2.805821\nSm Th O\n1 4 10\ndirect\n0.500000 0.500000 0.000000 Sm\n0.100798 0.298637 0.399435 Th\n0.899202 0.701363 0.600565 Th\n0.298637 0.899202 0.197838 Th\n0.701363 0.100798 0.802162 Th\n0.550598 0.651965 0.697788 O\n0.045823 0.147190 0.697788 O\n0.852810 0.550598 0.898634 O\n0.348035 0.045823 0.898634 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.449402 0.348035 0.302212 O\n0.954177 0.852810 0.302212 O\n0.651965 0.954177 0.101366 O\n0.147190 0.449402 0.101366 O\n",
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"elements": [
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],
"chemical_system": "O-Sm-Th",
"density": 9.316068072819181,
"density_atomic": 0.06794799025434899,
"volume": 220.7570811712114,
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"formula_full": "Sm1 Th4 O10",
"formula_reduced": "SmTh4O10",
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"energy": -145.61609672,
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"spacegroup": 87
},
{
"id": "mp-9812",
"created_at": "2022-09-04T14:43:05.432547Z",
"structure_string": "Zn2 C2 O6\n1.0\n5.263292 -2.360661 0.000000\n5.263292 2.360661 0.000000\n4.204502 0.000000 3.949320\nZn C O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 C\n0.250000 0.250000 0.250000 C\n0.475048 0.750000 0.024952 O\n0.750000 0.024952 0.475048 O\n0.975048 0.524952 0.250000 O\n0.524952 0.250000 0.975048 O\n0.250000 0.975048 0.524952 O\n0.024952 0.475048 0.750000 O\n",
"nsites": 10,
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"elements": [
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"C",
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"density": 4.244193810043934,
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"volume": 98.13940263900261,
"volume_molar": 5.910092967943892,
"formula_full": "Zn2 C2 O6",
"formula_reduced": "ZnCO3",
"formula_anonymous": "ABC3",
"energy": -68.88936604,
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"spacegroup": 167
},
{
"id": "mp-1225912",
"created_at": "2022-09-04T14:43:05.442226Z",
"structure_string": "Dy4 Cu7 Sn11\n1.0\n4.410124 0.000000 0.000000\n0.000000 4.410124 0.000000\n0.000000 0.000000 25.255676\nDy Cu Sn\n4 7 11\ndirect\n0.500000 0.500000 0.180275 Dy\n0.000000 0.000000 0.675675 Dy\n0.000000 0.000000 0.997338 Dy\n0.500000 0.500000 0.498686 Dy\n0.500000 0.000000 0.083320 Cu\n0.000000 0.500000 0.589328 Cu\n0.000000 0.500000 0.083320 Cu\n0.500000 0.000000 0.589328 Cu\n0.500000 0.500000 0.632281 Cu\n0.000000 0.000000 0.233038 Cu\n0.500000 0.500000 0.725228 Cu\n0.500000 0.000000 0.403208 Sn\n0.000000 0.500000 0.901779 Sn\n0.000000 0.500000 0.403208 Sn\n0.500000 0.000000 0.901779 Sn\n0.500000 0.000000 0.287523 Sn\n0.000000 0.500000 0.784261 Sn\n0.000000 0.500000 0.287523 Sn\n0.500000 0.000000 0.784261 Sn\n0.500000 0.500000 0.023254 Sn\n0.000000 0.000000 0.531001 Sn\n0.000000 0.000000 0.135782 Sn\n",
"nsites": 22,
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"elements": [
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"volume": 491.2025344316589,
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"formula_full": "Dy4 Cu7 Sn11",
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"energy": -97.25233138,
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"updated_at": "2021-11-28T01:36:12.565000Z",
"spacegroup": 99
},
{
"id": "mp-1074667",
"created_at": "2022-09-04T14:43:05.448894Z",
"structure_string": "Mg8 Si4\n1.0\n5.424821 0.000000 0.000000\n0.081687 6.263688 0.000000\n2.552264 0.155425 7.250701\nMg Si\n8 4\ndirect\n0.229233 0.631216 0.517216 Mg\n0.798829 0.875624 0.917552 Mg\n0.771316 0.875318 0.446258 Mg\n0.805653 0.376958 0.877640 Mg\n0.228684 0.124682 0.553742 Mg\n0.201171 0.124376 0.082448 Mg\n0.194347 0.623042 0.122360 Mg\n0.770767 0.368784 0.482784 Mg\n0.627895 0.173745 0.215269 Si\n0.351193 0.427928 0.790438 Si\n0.372105 0.826255 0.784731 Si\n0.648807 0.572072 0.209562 Si\n",
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"density": 2.0676805666367257,
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"volume": 246.3743694986241,
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"formula_full": "Mg8 Si4",
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"spacegroup": 2
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{
"id": "mp-1190335",
"created_at": "2022-09-04T14:43:05.564988Z",
"structure_string": "Ba2 Cd2 As4 O14\n1.0\n5.923476 0.000000 0.000000\n-0.955574 7.409354 0.000000\n-0.099723 -1.475034 7.761555\nBa Cd As O\n2 2 4 14\ndirect\n0.701956 0.275215 0.930405 Ba\n0.298044 0.724785 0.069595 Ba\n0.312497 0.836421 0.603105 Cd\n0.687503 0.163579 0.396895 Cd\n0.813388 0.776194 0.813010 As\n0.186612 0.223806 0.186990 As\n0.789264 0.669164 0.399783 As\n0.210736 0.330836 0.600217 As\n0.940798 0.229048 0.623853 O\n0.059202 0.770952 0.376147 O\n0.785814 0.645260 0.967886 O\n0.214186 0.354740 0.032114 O\n0.781522 0.614760 0.612907 O\n0.218478 0.385240 0.387093 O\n0.593634 0.906249 0.817941 O\n0.406366 0.093751 0.182059 O\n0.590093 0.818933 0.390723 O\n0.409907 0.181067 0.609277 O\n0.284903 0.542420 0.722207 O\n0.715097 0.457580 0.277793 O\n0.076967 0.900783 0.824807 O\n0.923033 0.099217 0.175193 O\n",
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{
"id": "mp-1094880",
"created_at": "2022-09-04T14:43:05.572896Z",
"structure_string": "Sr2 Mg2\n1.0\n4.009475 0.000000 0.000000\n0.000000 5.981249 0.000000\n0.000000 0.000000 6.116758\nSr Mg\n2 2\ndirect\n0.500000 0.250000 0.287429 Sr\n0.500000 0.750000 0.712571 Sr\n0.000000 0.750000 0.189464 Mg\n0.000000 0.250000 0.810536 Mg\n",
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{
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"energy": -100.45980163999998,
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{
"id": "mp-1176388",
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"structure_string": "Na4 Fe2 O4\n1.0\n0.000008 3.040056 0.000031\n2.293503 -1.519970 5.120417\n6.881782 1.519993 -5.120904\nNa Fe O\n4 2 4\ndirect\n0.690863 0.536240 0.154576 Na\n0.690873 0.036239 0.654555 Na\n0.309127 0.963761 0.345445 Na\n0.309137 0.463760 0.845424 Na\n0.000000 0.500000 0.500000 Fe\n0.999998 0.000000 0.000000 Fe\n0.366241 0.799353 0.066900 O\n0.366233 0.299328 0.566892 O\n0.633768 0.700672 0.433108 O\n0.633760 0.200647 0.933100 O\n",
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{
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"structure_string": "Zr4 In8 O20\n1.0\n3.706228 0.000000 0.000000\n0.000000 7.502727 0.000000\n0.000000 0.000000 15.620891\nZr In O\n4 8 20\ndirect\n0.250000 0.111479 0.579379 Zr\n0.250000 0.611479 0.920621 Zr\n0.750000 0.888521 0.420621 Zr\n0.750000 0.388521 0.079379 Zr\n0.250000 0.094876 0.914349 In\n0.250000 0.594876 0.585651 In\n0.750000 0.905124 0.085651 In\n0.750000 0.405124 0.414349 In\n0.750000 0.321059 0.761075 In\n0.750000 0.821059 0.738925 In\n0.250000 0.678941 0.238925 In\n0.250000 0.178941 0.261075 In\n0.250000 0.248683 0.688929 O\n0.250000 0.748683 0.811071 O\n0.750000 0.751317 0.311071 O\n0.750000 0.251317 0.188929 O\n0.250000 0.356490 0.502645 O\n0.250000 0.856490 0.997355 O\n0.750000 0.643510 0.497355 O\n0.750000 0.143510 0.002645 O\n0.250000 0.359328 0.852022 O\n0.250000 0.859328 0.647978 O\n0.750000 0.640672 0.147978 O\n0.750000 0.140672 0.352022 O\n0.750000 0.056684 0.823780 O\n0.750000 0.556684 0.676220 O\n0.250000 0.943316 0.176220 O\n0.250000 0.443316 0.323780 O\n0.750000 0.067127 0.542173 O\n0.750000 0.567127 0.957827 O\n0.250000 0.932873 0.457827 O\n0.250000 0.432873 0.042173 O\n",
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"elements": [
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],
"chemical_system": "In-O-Zr",
"density": 6.129731926533084,
"density_atomic": 0.07367037820550458,
"volume": 434.36725559811214,
"volume_molar": 8.17443985858353,
"formula_full": "Zr4 In8 O20",
"formula_reduced": "ZrIn2O5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:35:54.062000Z",
"spacegroup": 62
},
{
"id": "mp-1304218",
"created_at": "2022-09-04T14:43:04.709111Z",
"structure_string": "Li6 Mg2 Ni6 O16\n1.0\n-4.256436 -2.430258 0.050511\n4.274966 -4.177160 4.804072\n-1.555005 5.810468 4.887539\nLi Mg Ni O\n6 2 6 16\ndirect\n0.995444 0.883569 0.619189 Li\n0.995434 0.383555 0.119192 Li\n0.502037 0.505797 0.998784 Li\n0.502015 0.005803 0.498780 Li\n0.502394 0.737554 0.768602 Li\n0.502302 0.237548 0.268576 Li\n0.498850 0.126107 0.874983 Mg\n0.498817 0.626103 0.374988 Mg\n0.998284 0.753673 0.248743 Ni\n0.998298 0.253696 0.748754 Ni\n0.499710 0.877024 0.129309 Ni\n0.499756 0.377025 0.629314 Ni\n0.997770 0.002184 0.003106 Ni\n0.997781 0.502199 0.503102 Ni\n0.207929 0.244030 0.979299 O\n0.207793 0.744006 0.479257 O\n0.773531 0.520453 0.247312 O\n0.773624 0.020419 0.747353 O\n0.257974 0.154065 0.642488 O\n0.257856 0.654048 0.142449 O\n0.741655 0.863995 0.347801 O\n0.741655 0.364005 0.847815 O\n0.759245 0.771804 0.026859 O\n0.759223 0.271815 0.526850 O\n0.253710 0.478027 0.742845 O\n0.253671 0.977977 0.242706 O\n0.262796 0.389666 0.407671 O\n0.262821 0.889674 0.907677 O\n0.734303 0.102458 0.111616 O\n0.734242 0.602574 0.611616 O\n",
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.208441805300752,
"density_atomic": 0.10886418462942198,
"volume": 275.5727248784455,
"volume_molar": 5.5317924627825095,
"formula_full": "Li6 Mg2 Ni6 O16",
"formula_reduced": "Li3MgNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -174.89876664,
"energy_per_atom": -5.829958887999999,
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"updated_at": "2021-11-28T01:36:13.999000Z",
"spacegroup": 1
}
]
}