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{
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{
"id": "mp-1247556",
"created_at": "2022-09-04T14:39:41.021147Z",
"structure_string": "K1 Ba1 N1\n1.0\n7.871151 -4.568056 2.820251\n2.840594 3.015851 0.000000\n4.241560 -3.995075 4.735658\nK Ba N\n1 1 1\ndirect\n0.477760 0.261120 0.623452 K\n0.550575 0.724712 0.941643 Ba\n0.989665 0.005168 0.343904 N\n",
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{
"id": "mp-776268",
"created_at": "2022-09-04T14:39:41.022791Z",
"structure_string": "Li40 Sb8 S32\n1.0\n11.291222 0.000000 0.000000\n0.000000 11.785588 0.000000\n0.000000 0.000000 11.920774\nLi Sb S\n40 8 32\ndirect\n0.121796 0.596631 0.146934 Li\n0.121796 0.903369 0.646934 Li\n0.112139 0.132623 0.851200 Li\n0.112139 0.367377 0.351200 Li\n0.133547 0.845757 0.406891 Li\n0.133547 0.654243 0.906891 Li\n0.142355 0.861379 0.132767 Li\n0.142355 0.638621 0.632767 Li\n0.149072 0.103745 0.400409 Li\n0.149072 0.396255 0.900409 Li\n0.350928 0.896255 0.900409 Li\n0.350928 0.603745 0.400409 Li\n0.357645 0.138621 0.632767 Li\n0.357645 0.361379 0.132767 Li\n0.366453 0.345757 0.406891 Li\n0.366453 0.154243 0.906891 Li\n0.387861 0.632623 0.851200 Li\n0.387861 0.867377 0.351200 Li\n0.378204 0.403369 0.646934 Li\n0.378204 0.096631 0.146934 Li\n0.621796 0.596631 0.353066 Li\n0.621796 0.903369 0.853066 Li\n0.612139 0.132623 0.648800 Li\n0.612139 0.367377 0.148800 Li\n0.633547 0.654243 0.593109 Li\n0.633547 0.845757 0.093109 Li\n0.642355 0.638621 0.867233 Li\n0.642355 0.861379 0.367233 Li\n0.649072 0.103745 0.099591 Li\n0.649072 0.396255 0.599591 Li\n0.850928 0.603745 0.099591 Li\n0.850928 0.896255 0.599591 Li\n0.857645 0.361379 0.367233 Li\n0.857645 0.138621 0.867233 Li\n0.866453 0.154243 0.593109 Li\n0.866453 0.345757 0.093109 Li\n0.887861 0.632623 0.648800 Li\n0.887861 0.867377 0.148800 Li\n0.878204 0.096631 0.353066 Li\n0.878204 0.403369 0.853066 Li\n0.082989 0.145401 0.145066 Sb\n0.082989 0.354599 0.645066 Sb\n0.417011 0.645401 0.145066 Sb\n0.417011 0.854599 0.645066 Sb\n0.582989 0.145401 0.354934 Sb\n0.582989 0.354599 0.854934 Sb\n0.917011 0.645401 0.354934 Sb\n0.917011 0.854599 0.854934 Sb\n0.996865 0.232800 0.457302 S\n0.996865 0.267200 0.957302 S\n0.029464 0.970182 0.274016 S\n0.029464 0.529818 0.774016 S\n0.214970 0.031980 0.015250 S\n0.214970 0.468020 0.515250 S\n0.254147 0.226686 0.260924 S\n0.254147 0.273314 0.760924 S\n0.245853 0.726686 0.260924 S\n0.245853 0.773314 0.760924 S\n0.285030 0.531980 0.015250 S\n0.285030 0.968020 0.515250 S\n0.470536 0.470182 0.274016 S\n0.470536 0.029818 0.774016 S\n0.503135 0.732800 0.457302 S\n0.503135 0.767200 0.957302 S\n0.496865 0.232800 0.042698 S\n0.496865 0.267200 0.542698 S\n0.529464 0.970182 0.225984 S\n0.529464 0.529818 0.725984 S\n0.714970 0.468020 0.984750 S\n0.714970 0.031980 0.484750 S\n0.754147 0.226686 0.239076 S\n0.754147 0.273314 0.739076 S\n0.745853 0.726686 0.239076 S\n0.745853 0.773314 0.739076 S\n0.785030 0.968020 0.984750 S\n0.785030 0.531980 0.484750 S\n0.970536 0.029818 0.725984 S\n0.970536 0.470182 0.225984 S\n0.003135 0.732800 0.042698 S\n0.003135 0.767200 0.542698 S\n",
"nsites": 80,
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"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.384339152963914,
"density_atomic": 0.05043050664216338,
"volume": 1586.3413898982028,
"volume_molar": 11.941463929226275,
"formula_full": "Li40 Sb8 S32",
"formula_reduced": "Li5SbS4",
"formula_anonymous": "AB4C5",
"energy": -339.67834617999995,
"energy_per_atom": -4.24597932725,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:40.575000Z",
"spacegroup": 61
},
{
"id": "mp-1371937",
"created_at": "2022-09-04T14:39:41.023640Z",
"structure_string": "Li4 Zn4 B4 O12\n1.0\n5.063292 0.000000 0.000000\n2.532628 4.387656 0.000000\n0.115024 0.061135 11.502527\nLi Zn B O\n4 4 4 12\ndirect\n0.355325 0.348125 0.532372 Li\n0.349501 0.368959 0.716940 Li\n0.671418 0.640474 0.313842 Li\n0.656581 0.649119 0.935658 Li\n0.001947 0.330873 0.339676 Zn\n0.679906 0.019007 0.122913 Zn\n0.004734 0.677227 0.625476 Zn\n0.304383 0.984673 0.909178 Zn\n0.008245 0.669639 0.125802 B\n0.672330 0.011005 0.625229 B\n0.328482 0.980386 0.370519 B\n0.985164 0.332705 0.879382 B\n0.016787 0.413275 0.165177 O\n0.413653 0.044357 0.634363 O\n0.343126 0.263270 0.374557 O\n0.266832 0.344841 0.874790 O\n0.053476 0.718716 0.398964 O\n0.726703 0.061239 0.910620 O\n0.271325 0.921220 0.083469 O\n0.963515 0.269071 0.617115 O\n0.734594 0.667640 0.127054 O\n0.639235 0.719866 0.624523 O\n0.588449 0.966658 0.341493 O\n0.969291 0.592657 0.850886 O\n",
"nsites": 24,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-O-Zn",
"density": 3.409173012341261,
"density_atomic": 0.09391877853451622,
"volume": 255.539950311212,
"volume_molar": 6.4120731274063525,
"formula_full": "Li4 Zn4 B4 O12",
"formula_reduced": "LiZnBO3",
"formula_anonymous": "ABCD3",
"energy": -75.39590766,
"energy_per_atom": -3.1414961525000002,
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"energy_uncorrected": -73.46390766,
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"total_magnetization": 6.7e-06,
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"updated_at": "2021-11-28T01:34:31.597000Z",
"spacegroup": 1
},
{
"id": "mp-569103",
"created_at": "2022-09-04T14:39:40.019169Z",
"structure_string": "Mg18 Hg6\n1.0\n9.270087 -4.161962 0.000000\n9.270087 4.161962 0.000000\n7.401503 0.000000 6.962341\nMg Hg\n18 6\ndirect\n0.327211 0.081898 0.759616 Mg\n0.862940 0.862940 0.862940 Mg\n0.770682 0.037690 0.519458 Mg\n0.442881 0.442881 0.442881 Mg\n0.759616 0.327211 0.081898 Mg\n0.672789 0.240384 0.918102 Mg\n0.962310 0.229318 0.480542 Mg\n0.037690 0.519458 0.770682 Mg\n0.519458 0.770682 0.037690 Mg\n0.681165 0.681165 0.681165 Mg\n0.081898 0.759616 0.327211 Mg\n0.918102 0.672789 0.240384 Mg\n0.137060 0.137060 0.137060 Mg\n0.480542 0.962310 0.229318 Mg\n0.557119 0.557119 0.557119 Mg\n0.229318 0.480542 0.962310 Mg\n0.240384 0.918102 0.672789 Mg\n0.318835 0.318835 0.318835 Mg\n0.181664 0.818336 0.500000 Hg\n0.000000 0.326180 0.673820 Hg\n0.326180 0.673820 0.000000 Hg\n0.673820 0.000000 0.326180 Hg\n0.500000 0.181664 0.818336 Hg\n0.818336 0.500000 0.181664 Hg\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Hg-Mg",
"density": 5.072223845551737,
"density_atomic": 0.04467288857563406,
"volume": 537.2385973959679,
"volume_molar": 13.480526896764534,
"formula_full": "Mg18 Hg6",
"formula_reduced": "Mg3Hg",
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"energy": -33.5415964,
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"spacegroup": 155
},
{
"id": "mp-1189474",
"created_at": "2022-09-04T14:39:41.043223Z",
"structure_string": "Y14 Rh6\n1.0\n4.914050 -8.511385 0.000000\n4.914050 8.511385 0.000000\n0.000000 0.000000 6.220473\nY Rh\n14 6\ndirect\n0.333333 0.666667 0.455555 Y\n0.666667 0.333333 0.955555 Y\n0.124595 0.875405 0.254038 Y\n0.750809 0.875405 0.254038 Y\n0.124595 0.249191 0.254038 Y\n0.875405 0.124595 0.754038 Y\n0.249191 0.124595 0.754038 Y\n0.875405 0.750809 0.754038 Y\n0.540829 0.459171 0.445145 Y\n0.918341 0.459171 0.445145 Y\n0.540829 0.081659 0.445145 Y\n0.459171 0.540829 0.945145 Y\n0.081659 0.540829 0.945145 Y\n0.459171 0.918341 0.945145 Y\n0.810184 0.189816 0.179907 Rh\n0.379633 0.189816 0.179907 Rh\n0.810184 0.620367 0.179907 Rh\n0.189816 0.810184 0.679907 Rh\n0.620367 0.810184 0.679907 Rh\n0.189816 0.379633 0.679907 Rh\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Rh-Y",
"density": 5.94240655223256,
"density_atomic": 0.03843587602790532,
"volume": 520.3471877544705,
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"formula_full": "Y14 Rh6",
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"energy": -146.64350951,
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"updated_at": "2021-11-28T01:34:34.153000Z",
"spacegroup": 186
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{
"id": "mp-1234159",
"created_at": "2022-09-04T14:39:41.050425Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n9.595581 0.169831 -0.596074\n4.630609 -7.080679 0.068274\n5.189103 -1.975782 -7.152457\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.120811 0.625281 0.725712 Mg\n0.872461 0.635806 0.647606 Mn\n0.423494 0.868194 0.877430 Mn\n0.974125 0.365660 0.388304 Mn\n0.572318 0.142390 0.123820 V\n0.002823 0.000318 0.990358 Cr\n0.520956 0.485022 0.493299 Cr\n0.260350 0.255732 0.569305 P\n0.290883 0.926055 0.287581 P\n0.278059 0.538590 0.965068 P\n0.749078 0.452964 0.030241 P\n0.730998 0.053003 0.722796 P\n0.732763 0.766601 0.404994 P\n0.127623 0.087613 0.381451 O\n0.091533 0.504612 0.089280 O\n0.074773 0.361153 0.561908 O\n0.228835 0.089341 0.758078 O\n0.422416 0.181751 0.383775 O\n0.312396 0.392500 0.583397 O\n0.270571 0.898154 0.145846 O\n0.313050 0.736441 0.447366 O\n0.629206 0.609095 0.929662 O\n0.345097 0.547142 0.755487 O\n0.774753 0.253236 0.028011 O\n0.540519 0.036234 0.808020 O\n0.477484 0.969279 0.176177 O\n0.244582 0.742979 0.965133 O\n0.666145 0.451996 0.235686 O\n0.427129 0.385783 0.027024 O\n0.735826 0.239226 0.553981 O\n0.746246 0.088053 0.866292 O\n0.694513 0.604721 0.414872 O\n0.597101 0.834785 0.592299 O\n0.754192 0.925314 0.210713 O\n0.932968 0.680803 0.374547 O\n0.942826 0.479804 0.894421 O\n0.894532 0.862942 0.668629 O\n",
"nsites": 37,
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"elements": [
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"Cr",
"P",
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],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1848019303338457,
"density_atomic": 0.0776507049545532,
"volume": 476.4927764874133,
"volume_molar": 7.755423165217355,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.06229617,
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"updated_at": "2021-11-28T01:34:34.691000Z",
"spacegroup": 1
},
{
"id": "mp-1206085",
"created_at": "2022-09-04T14:39:41.062767Z",
"structure_string": "Mn1 Cu1 F6\n1.0\n-4.998782 0.051297 0.049794\n-2.435470 3.769624 2.427337\n-2.490036 3.794090 -2.869349\nMn Cu F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.742222 0.371849 0.745944 F\n0.257778 0.628151 0.254056 F\n0.625363 0.860009 0.259584 F\n0.374637 0.139991 0.740416 F\n0.149630 0.728312 0.732691 F\n0.850370 0.271688 0.267309 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.881917741295782,
"density_atomic": 0.08044739071140773,
"volume": 99.44387169372257,
"volume_molar": 7.485812413237212,
"formula_full": "Mn1 Cu1 F6",
"formula_reduced": "MnCuF6",
"formula_anonymous": "ABC6",
"energy": -42.58188068,
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"updated_at": "2021-11-28T01:34:43.003000Z",
"spacegroup": 2
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{
"id": "mp-1205555",
"created_at": "2022-09-04T14:39:41.064760Z",
"structure_string": "U2 Si2 Os4 C2\n1.0\n1.924447 -5.677402 0.000000\n1.924447 5.677402 0.000000\n0.000000 0.000000 6.994827\nU Si Os C\n2 2 4 2\ndirect\n0.552056 0.447944 0.250000 U\n0.447944 0.552056 0.750000 U\n0.272700 0.727300 0.250000 Si\n0.727300 0.272700 0.750000 Si\n0.835411 0.164589 0.052701 Os\n0.164589 0.835411 0.947299 Os\n0.164589 0.835411 0.552701 Os\n0.835411 0.164589 0.447299 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Os",
"C"
],
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"density": 14.309630703596314,
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"formula_full": "U2 Si2 Os4 C2",
"formula_reduced": "USiOs2C",
"formula_anonymous": "ABCD2",
"energy": -99.67655483,
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{
"id": "mp-1234803",
"created_at": "2022-09-04T14:39:41.071032Z",
"structure_string": "Mg1 Mn4 Si8 O22\n1.0\n9.391003 0.547270 -0.276165\n-0.833592 7.448072 -0.682367\n-1.787899 -2.750358 6.531493\nMg Mn Si O\n1 4 8 22\ndirect\n0.497230 0.495332 0.995208 Mg\n0.282056 0.685053 0.735128 Mn\n0.392240 0.630587 0.349458 Mn\n0.602635 0.358727 0.641804 Mn\n0.712353 0.304868 0.255586 Mn\n0.057977 0.367272 0.245503 Si\n0.208796 0.193377 0.930848 Si\n0.239377 0.179385 0.517603 Si\n0.607478 0.002293 0.797467 Si\n0.387153 0.987921 0.192928 Si\n0.755463 0.810130 0.472615 Si\n0.785598 0.797117 0.059557 Si\n0.936660 0.622438 0.744989 Si\n0.096941 0.564175 0.749338 O\n0.098969 0.215586 0.356224 O\n0.204213 0.565201 0.387615 O\n0.059523 0.240104 0.996156 O\n0.183067 0.114986 0.676221 O\n0.305261 0.991691 0.366139 O\n0.383506 0.375967 0.656759 O\n0.462026 0.810525 0.661968 O\n0.420185 0.765812 0.078711 O\n0.272936 0.012957 0.986082 O\n0.338951 0.397467 0.075841 O\n0.655561 0.592959 0.914475 O\n0.721208 0.977865 0.005116 O\n0.574690 0.224746 0.910488 O\n0.532615 0.179691 0.328821 O\n0.611031 0.613870 0.333457 O\n0.689918 0.997759 0.624616 O\n0.811547 0.874980 0.314136 O\n0.934811 0.750891 0.993997 O\n0.790477 0.424530 0.603439 O\n0.896026 0.773336 0.633154 O\n0.897774 0.425398 0.241886 O\n",
"nsites": 35,
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"elements": [
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"O"
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{
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{
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{
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"formula_full": "Ca1 Mg1",
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}