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{
"id": "mp-757007",
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"structure_string": "Li12 Co4 P4 O20\n1.0\n4.966053 0.000000 0.000000\n0.000000 5.434480 0.000000\n0.000000 0.000000 15.783185\nLi Co P O\n12 4 4 20\ndirect\n0.006874 0.662205 0.595982 Li\n0.006874 0.162205 0.904018 Li\n0.006709 0.668842 0.002598 Li\n0.006709 0.168842 0.497402 Li\n0.491459 0.332265 0.802243 Li\n0.491459 0.832265 0.697757 Li\n0.506874 0.337795 0.404018 Li\n0.506874 0.837795 0.095982 Li\n0.506709 0.331158 0.997402 Li\n0.506709 0.831158 0.502598 Li\n0.991459 0.167735 0.302243 Li\n0.991459 0.667735 0.197757 Li\n0.005709 0.174180 0.703423 Co\n0.005709 0.674180 0.796577 Co\n0.505709 0.325820 0.203423 Co\n0.505709 0.825820 0.296577 Co\n0.000289 0.166436 0.098280 P\n0.000289 0.666436 0.401720 P\n0.500289 0.333564 0.598280 P\n0.500289 0.833564 0.901720 P\n0.103340 0.334918 0.805716 O\n0.103340 0.834918 0.694284 O\n0.107739 0.310182 0.019939 O\n0.107739 0.810182 0.480061 O\n0.101419 0.396249 0.401669 O\n0.101419 0.896249 0.098331 O\n0.095344 0.297929 0.181703 O\n0.095344 0.797929 0.318297 O\n0.184919 0.327942 0.596170 O\n0.184919 0.827942 0.903830 O\n0.603340 0.665082 0.194284 O\n0.603340 0.165082 0.305716 O\n0.607739 0.189818 0.519939 O\n0.607739 0.689818 0.980061 O\n0.601419 0.103751 0.901669 O\n0.601419 0.603751 0.598331 O\n0.595344 0.202071 0.681703 O\n0.595344 0.702071 0.818297 O\n0.684919 0.172058 0.096170 O\n0.684919 0.672058 0.403830 O\n",
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"formula_full": "Li12 Co4 P4 O20",
"formula_reduced": "Li3CoPO5",
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"spacegroup": 33
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{
"id": "mp-862838",
"created_at": "2022-09-04T14:44:10.337304Z",
"structure_string": "Pm1 Al1 Cu2\n1.0\n0.000000 3.279076 3.279076\n3.279076 0.000000 3.279076\n3.279076 3.279076 0.000000\nPm Al Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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"volume": 70.51547623113389,
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"formula_full": "Pm1 Al1 Cu2",
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{
"id": "mp-1222864",
"created_at": "2022-09-04T14:43:59.182697Z",
"structure_string": "La1 Pr3 Ga4 O12\n1.0\n7.859511 0.000000 0.000000\n0.000000 5.538512 0.000000\n0.000000 0.002281 5.570123\nLa Pr Ga O\n1 3 4 12\ndirect\n0.500000 0.492098 0.531320 La\n0.500000 0.009332 0.036676 Pr\n0.000000 0.509614 0.462312 Pr\n0.000000 0.991321 0.963007 Pr\n0.249358 0.000110 0.500438 Ga\n0.750398 0.499984 0.999055 Ga\n0.750642 0.000110 0.500438 Ga\n0.249602 0.499984 0.999055 Ga\n0.500000 0.579173 0.985582 O\n0.500000 0.924527 0.483167 O\n0.000000 0.421250 0.017267 O\n0.000000 0.079627 0.517107 O\n0.291278 0.213773 0.786960 O\n0.708631 0.283165 0.284187 O\n0.792636 0.783584 0.215774 O\n0.206320 0.715913 0.715367 O\n0.207364 0.783584 0.215774 O\n0.793680 0.715913 0.715367 O\n0.708722 0.213773 0.786960 O\n0.291369 0.283165 0.284187 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.071170447823223,
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"volume": 242.4674318406167,
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"formula_full": "La1 Pr3 Ga4 O12",
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"energy": -151.78893566,
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"updated_at": "2021-11-28T01:36:12.082000Z",
"spacegroup": 6
},
{
"id": "mp-973958",
"created_at": "2022-09-04T14:43:58.639524Z",
"structure_string": "K1 Ru1 O3\n1.0\n3.939277 0.000000 0.000000\n0.000000 3.939277 0.000000\n0.000000 0.000000 3.939277\nK Ru O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"formula_full": "K1 Ru1 O3",
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"updated_at": "2021-11-28T01:36:09.516000Z",
"spacegroup": 221
},
{
"id": "mp-1173423",
"created_at": "2022-09-04T14:43:59.194167Z",
"structure_string": "Nd2 Th3 O9\n1.0\n-1.989962 1.989962 14.148940\n1.989962 -1.989962 14.148940\n1.989962 1.989962 -14.148940\nNd Th O\n2 3 9\ndirect\n0.443831 0.943831 0.500000 Nd\n0.056169 0.556169 0.500000 Nd\n0.650367 0.150367 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.849633 0.349633 0.500000 Th\n0.105984 0.105984 0.000000 O\n0.697212 0.697212 0.000000 O\n0.302788 0.302788 0.000000 O\n0.894016 0.894016 0.000000 O\n0.405049 0.405049 0.000000 O\n0.000000 0.000000 0.000000 O\n0.594951 0.594951 0.000000 O\n0.203429 0.203429 0.000000 O\n0.796571 0.796571 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.362052738848124,
"density_atomic": 0.06246756435443895,
"volume": 224.11630971498187,
"volume_molar": 9.640428312252688,
"formula_full": "Nd2 Th3 O9",
"formula_reduced": "Nd2Th3O9",
"formula_anonymous": "A2B3C9",
"energy": -133.81321324,
"energy_per_atom": -9.55808666,
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"updated_at": "2021-11-28T01:36:06.881000Z",
"spacegroup": 119
},
{
"id": "mp-642653",
"created_at": "2022-09-04T14:43:59.218290Z",
"structure_string": "Ba2 H4 O6\n1.0\n4.024363 0.000000 0.000000\n0.000000 6.146455 0.000000\n0.000000 0.000000 6.773300\nBa H O\n2 4 6\ndirect\n0.000000 0.163867 0.745160 Ba\n0.000000 0.836133 0.245160 Ba\n0.205741 0.631685 0.800628 H\n0.794259 0.631685 0.800628 H\n0.794259 0.368315 0.300628 H\n0.205741 0.368315 0.300628 H\n0.000000 0.717326 0.846590 O\n0.000000 0.282674 0.346590 O\n0.500000 0.471468 0.741541 O\n0.500000 0.528532 0.241541 O\n0.500000 0.943084 0.522511 O\n0.500000 0.056916 0.022511 O\n",
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"elements": [
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"H",
"O"
],
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"density": 3.713555742203496,
"density_atomic": 0.07162408396722415,
"volume": 167.5414097511015,
"volume_molar": 8.407982938749747,
"formula_full": "Ba2 H4 O6",
"formula_reduced": "BaH2O3",
"formula_anonymous": "AB2C3",
"energy": -64.25552565999999,
"energy_per_atom": -5.354627138333332,
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"spacegroup": 26
},
{
"id": "mp-1028138",
"created_at": "2022-09-04T14:43:58.592752Z",
"structure_string": "Mg14 Mn1 Zn1\n1.0\n6.264218 0.001732 0.000000\n-3.130609 5.422374 0.000000\n0.000000 0.000000 10.150589\nMg Mn Zn\n14 1 1\ndirect\n0.168207 0.334103 0.625000 Mg\n0.167840 0.833919 0.625000 Mg\n0.669213 0.332649 0.125000 Mg\n0.665660 0.333117 0.625000 Mg\n0.669213 0.836563 0.125000 Mg\n0.665660 0.832541 0.625000 Mg\n0.328313 0.164928 0.364647 Mg\n0.328313 0.164928 0.885353 Mg\n0.328313 0.663386 0.364647 Mg\n0.328313 0.663386 0.885353 Mg\n0.838307 0.169154 0.370988 Mg\n0.838307 0.169154 0.879012 Mg\n0.836996 0.668498 0.371159 Mg\n0.836996 0.668498 0.878841 Mg\n0.162743 0.331371 0.125000 Mn\n0.167606 0.833803 0.125000 Zn\n",
"nsites": 16,
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],
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"density": 2.218054458292802,
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"volume": 344.83941325455964,
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"formula_full": "Mg14 Mn1 Zn1",
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{
"id": "mp-25400",
"created_at": "2022-09-04T14:43:59.411674Z",
"structure_string": "Li4 Ti2 P2 C2 O14\n1.0\n6.399122 0.000000 0.000000\n0.000000 5.114681 0.000000\n0.000000 0.521189 8.581733\nLi Ti P C O\n4 2 2 2 14\ndirect\n0.009095 0.750742 0.779027 Li\n0.990905 0.249258 0.220973 Li\n0.509095 0.249258 0.220973 Li\n0.490905 0.750742 0.779027 Li\n0.750000 0.794575 0.342052 Ti\n0.250000 0.205425 0.657948 Ti\n0.250000 0.712825 0.423315 P\n0.750000 0.287175 0.576685 P\n0.750000 0.731063 0.054061 C\n0.250000 0.268937 0.945939 C\n0.750000 0.530710 0.160201 O\n0.750000 0.961480 0.114213 O\n0.250000 0.469290 0.839799 O\n0.943905 0.182926 0.668353 O\n0.556095 0.182926 0.668353 O\n0.750000 0.181160 0.410715 O\n0.250000 0.818840 0.589285 O\n0.443905 0.817074 0.331647 O\n0.056095 0.817074 0.331647 O\n0.250000 0.408597 0.436646 O\n0.750000 0.700593 0.909343 O\n0.250000 0.299407 0.090657 O\n0.750000 0.591403 0.563354 O\n0.250000 0.038520 0.885787 O\n",
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"formula_full": "Li4 Ti2 P2 C2 O14",
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{
"id": "mp-976903",
"created_at": "2022-09-04T14:43:59.414214Z",
"structure_string": "Na1 Nd3\n1.0\n5.180249 0.000000 0.000000\n0.000000 5.180249 0.000000\n0.000000 0.000000 5.180249\nNa Nd\n1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n",
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"formula_full": "Na1 Nd3",
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{
"id": "mp-1197956",
"created_at": "2022-09-04T14:43:59.422571Z",
"structure_string": "Nd8 Sb16 Ir12\n1.0\n4.585406 0.000000 0.000000\n0.000000 11.072759 0.000000\n0.000000 0.000000 16.316719\nNd Sb Ir\n8 16 12\ndirect\n0.250000 0.748122 0.506680 Nd\n0.250000 0.751878 0.006680 Nd\n0.750000 0.251878 0.493320 Nd\n0.750000 0.248122 0.993320 Nd\n0.250000 0.589173 0.751410 Nd\n0.250000 0.910827 0.251410 Nd\n0.750000 0.410827 0.248590 Nd\n0.750000 0.089173 0.748590 Nd\n0.250000 0.275087 0.649790 Sb\n0.250000 0.224913 0.149790 Sb\n0.750000 0.724913 0.350210 Sb\n0.750000 0.775087 0.850210 Sb\n0.250000 0.886794 0.710597 Sb\n0.250000 0.613206 0.210597 Sb\n0.750000 0.113206 0.289403 Sb\n0.750000 0.386794 0.789403 Sb\n0.250000 0.062666 0.894216 Sb\n0.250000 0.437334 0.394216 Sb\n0.750000 0.937334 0.105784 Sb\n0.750000 0.562666 0.605784 Sb\n0.250000 0.447059 0.931598 Sb\n0.250000 0.052941 0.431598 Sb\n0.750000 0.552941 0.068402 Sb\n0.750000 0.947059 0.568402 Sb\n0.250000 0.466023 0.556233 Ir\n0.250000 0.033977 0.056233 Ir\n0.750000 0.533977 0.443767 Ir\n0.750000 0.966023 0.943767 Ir\n0.250000 0.056394 0.592387 Ir\n0.250000 0.443606 0.092387 Ir\n0.750000 0.943606 0.407613 Ir\n0.750000 0.556394 0.907613 Ir\n0.250000 0.276892 0.817564 Ir\n0.250000 0.223108 0.317564 Ir\n0.750000 0.723108 0.182436 Ir\n0.750000 0.776892 0.682436 Ir\n",
"nsites": 36,
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"formula_full": "Nd8 Sb16 Ir12",
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{
"id": "mp-1099304",
"created_at": "2022-09-04T14:43:58.965000Z",
"structure_string": "Ce1 Mg6 Cu1\n1.0\n3.172296 -5.932561 0.000000\n3.172296 5.932561 0.000000\n0.000000 0.000000 4.939251\nCe Mg Cu\n1 6 1\ndirect\n0.310440 0.689560 0.500000 Ce\n0.177994 0.311113 0.000000 Mg\n0.688887 0.822006 0.000000 Mg\n0.680829 0.319171 0.000000 Mg\n0.319794 0.172281 0.500000 Mg\n0.827719 0.680206 0.500000 Mg\n0.840836 0.159164 0.500000 Mg\n0.153501 0.846499 0.000000 Cu\n",
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"volume": 185.9118224373372,
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"formula_full": "Ce1 Mg6 Cu1",
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:27.054000Z",
"spacegroup": 38
},
{
"id": "mp-1224223",
"created_at": "2022-09-04T14:43:59.392026Z",
"structure_string": "In11 S16\n1.0\n7.795603 0.000000 0.000000\n0.000000 7.795603 0.000000\n0.000000 0.000000 11.034793\nIn S\n11 16\ndirect\n0.749027 0.500000 0.868038 In\n0.265953 0.000000 0.375717 In\n0.250973 0.500000 0.868038 In\n0.734047 0.000000 0.375717 In\n0.500000 0.250973 0.131962 In\n0.000000 0.734047 0.624283 In\n0.500000 0.749027 0.131962 In\n0.000000 0.265953 0.624283 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.746322 In\n0.000000 0.500000 0.253678 In\n0.736249 0.000000 0.128624 S\n0.235356 0.500000 0.637724 S\n0.263751 0.000000 0.128624 S\n0.764644 0.500000 0.637724 S\n0.500000 0.764644 0.362276 S\n0.000000 0.263751 0.871376 S\n0.500000 0.235356 0.362276 S\n0.000000 0.736249 0.871376 S\n0.265904 0.500000 0.111328 S\n0.775158 0.000000 0.617804 S\n0.734096 0.500000 0.111328 S\n0.224842 0.000000 0.617804 S\n0.500000 0.734096 0.888672 S\n0.000000 0.224842 0.382196 S\n0.500000 0.265904 0.888672 S\n0.000000 0.775158 0.382196 S\n",
"nsites": 27,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "In-S",
"density": 4.397822858819382,
"density_atomic": 0.04026244506974092,
"volume": 670.6001076991656,
"volume_molar": 14.957215711983462,
"formula_full": "In11 S16",
"formula_reduced": "In11S16",
"formula_anonymous": "A11B16",
"energy": -118.74403037,
"energy_per_atom": -4.397927050740741,
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"updated_at": "2021-11-28T01:36:27.092000Z",
"spacegroup": 115
}
]
}