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{
"id": "mp-1026856",
"created_at": "2022-09-04T14:47:01.203953Z",
"structure_string": "K1 Mg14 Nb1\n1.0\n6.486643 -0.096301 0.000000\n-3.326721 5.762049 0.000000\n0.000000 0.000000 10.249897\nK Mg Nb\n1 14 1\ndirect\n0.164045 0.332022 0.125000 K\n0.170593 0.335296 0.625000 Mg\n0.165752 0.832875 0.625000 Mg\n0.664369 0.332342 0.125000 Mg\n0.667530 0.337886 0.625000 Mg\n0.664369 0.832026 0.125000 Mg\n0.667530 0.829643 0.625000 Mg\n0.330604 0.150451 0.378820 Mg\n0.330604 0.150451 0.871180 Mg\n0.330604 0.680155 0.378820 Mg\n0.330604 0.680155 0.871180 Mg\n0.820318 0.160160 0.387429 Mg\n0.820318 0.160160 0.862571 Mg\n0.843033 0.671517 0.366087 Mg\n0.843033 0.671517 0.883913 Mg\n0.186691 0.843345 0.125000 Nb\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.064742316351011,
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"volume": 379.8200628211915,
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"formula_full": "K1 Mg14 Nb1",
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"spacegroup": 38
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{
"id": "mp-677311",
"created_at": "2022-09-04T14:46:55.377654Z",
"structure_string": "Re12 Pb12 O40\n1.0\n-3.728071 3.728071 15.861355\n3.728071 -3.728071 15.861355\n3.728071 3.728071 -15.861355\nRe Pb O\n12 12 40\ndirect\n0.042887 0.792012 0.250874 Re\n0.542012 0.292887 0.750874 Re\n0.208862 0.457988 0.750874 Re\n0.707113 0.457988 0.249126 Re\n0.542012 0.791138 0.249126 Re\n0.875000 0.125000 0.750000 Re\n0.375000 0.125000 0.250000 Re\n0.207988 0.458862 0.250874 Re\n0.541138 0.792012 0.749126 Re\n0.207988 0.957113 0.749126 Re\n0.875000 0.125000 0.250000 Re\n0.875000 0.625000 0.750000 Re\n0.710780 0.962901 0.252121 Pb\n0.710780 0.458659 0.747879 Pb\n0.375000 0.625000 0.250000 Pb\n0.375000 0.125000 0.750000 Pb\n0.039220 0.287099 0.247879 Pb\n0.037099 0.289220 0.747879 Pb\n0.375000 0.625000 0.750000 Pb\n0.875000 0.625000 0.250000 Pb\n0.039220 0.791341 0.752121 Pb\n0.712901 0.960780 0.752121 Pb\n0.541341 0.289220 0.252121 Pb\n0.208659 0.960780 0.247879 Pb\n0.022766 0.641727 0.998456 O\n0.424397 0.924397 0.500000 O\n0.022766 0.024310 0.381039 O\n0.308795 0.308795 0.617589 O\n0.691205 0.308795 0.000000 O\n0.436409 0.436409 0.000000 O\n0.075603 0.575603 0.500000 O\n0.563591 0.563591 0.000000 O\n0.308795 0.691205 0.000000 O\n0.691205 0.691205 0.382411 O\n0.975690 0.977234 0.618961 O\n0.774310 0.893271 0.501544 O\n0.358273 0.977234 0.001544 O\n0.104259 0.104259 0.000000 O\n0.518533 0.018533 0.500000 O\n0.645741 0.145741 0.500000 O\n0.231467 0.231467 0.000000 O\n0.975690 0.356729 0.998456 O\n0.774310 0.272766 0.881039 O\n0.358273 0.356729 0.381039 O\n0.643271 0.641727 0.618961 O\n0.058795 0.558795 0.117589 O\n0.441205 0.558795 0.500000 O\n0.768533 0.768533 0.000000 O\n0.674397 0.674397 0.000000 O\n0.186409 0.686409 0.500000 O\n0.313591 0.813591 0.500000 O\n0.895741 0.895741 0.000000 O\n0.643271 0.024310 0.001544 O\n0.058795 0.941205 0.500000 O\n0.441205 0.941205 0.882411 O\n0.727234 0.225690 0.118961 O\n0.106729 0.225690 0.498456 O\n0.854259 0.354259 0.500000 O\n0.325603 0.325603 0.000000 O\n0.981467 0.481467 0.500000 O\n0.727234 0.608273 0.501544 O\n0.106729 0.608273 0.881039 O\n0.391727 0.893271 0.118961 O\n0.391727 0.272766 0.498456 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Re",
"Pb",
"O"
],
"chemical_system": "O-Pb-Re",
"density": 10.095200222298832,
"density_atomic": 0.07257906143127928,
"volume": 881.7970188357662,
"volume_molar": 8.297352764339617,
"formula_full": "Re12 Pb12 O40",
"formula_reduced": "Re3Pb3O10",
"formula_anonymous": "A3B3C10",
"energy": -504.41143324,
"energy_per_atom": -7.881428644375,
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"updated_at": "2021-11-28T01:37:49.671000Z",
"spacegroup": 141
},
{
"id": "mp-989591",
"created_at": "2022-09-04T14:47:00.791931Z",
"structure_string": "K2 Br1 Cl6 F1\n1.0\n0.000000 5.061950 5.061950\n5.061950 0.000000 5.061950\n5.061950 5.061950 0.000000\nK Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Br\n0.243334 0.756666 0.756666 Cl\n0.243334 0.756666 0.243334 Cl\n0.756666 0.243334 0.756666 Cl\n0.756666 0.756666 0.243334 Cl\n0.243334 0.243334 0.756666 Cl\n0.756666 0.243334 0.243334 Cl\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"elements": [
"K",
"Br",
"Cl",
"F"
],
"chemical_system": "Br-Cl-F-K",
"density": 2.495320457366353,
"density_atomic": 0.03854929599633438,
"volume": 259.4081095787298,
"volume_molar": 15.62192150168615,
"formula_full": "K2 Br1 Cl6 F1",
"formula_reduced": "K2BrCl6F",
"formula_anonymous": "ABC2D6",
"energy": -28.43272424,
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"band_gap": 0.9144,
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"total_magnetization": 3.86e-05,
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"updated_at": "2021-11-28T01:37:49.671000Z",
"spacegroup": 225
},
{
"id": "mp-669713",
"created_at": "2022-09-04T14:46:58.420313Z",
"structure_string": "Gd4 Ni14\n1.0\n4.846220 -0.000331 11.356399\n2.321557 4.253965 11.356399\n-0.000557 -0.000331 12.347212\nGd Ni\n4 14\ndirect\n0.949114 0.949114 0.949114 Gd\n0.147271 0.147271 0.147271 Gd\n0.050886 0.050886 0.050886 Gd\n0.852729 0.852729 0.852729 Gd\n0.721563 0.721563 0.721563 Ni\n0.387897 0.387897 0.387897 Ni\n0.109725 0.609742 0.609742 Ni\n0.609742 0.109725 0.609742 Ni\n0.390258 0.390258 0.890275 Ni\n0.612103 0.612103 0.612103 Ni\n0.500000 0.000000 0.500000 Ni\n0.890275 0.390258 0.390258 Ni\n0.500000 0.500000 0.500000 Ni\n0.390258 0.890275 0.390258 Ni\n0.278437 0.278437 0.278437 Ni\n0.609742 0.609742 0.109725 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Gd",
"Ni"
],
"chemical_system": "Gd-Ni",
"density": 9.46203945182014,
"density_atomic": 0.0707014426996911,
"volume": 254.59169307840224,
"volume_molar": 8.517705622471421,
"formula_full": "Gd4 Ni14",
"formula_reduced": "Gd2Ni7",
"formula_anonymous": "A2B7",
"energy": -143.88382354,
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"updated_at": "2021-11-28T01:37:49.677000Z",
"spacegroup": 166
},
{
"id": "mp-1097060",
"created_at": "2022-09-04T14:46:55.746815Z",
"structure_string": "K4 Ce8 Fe4 O20\n1.0\n0.000000 5.958981 0.000000\n0.000000 0.000000 9.200049\n11.041571 0.000000 0.000000\nK Ce Fe O\n4 8 4 20\ndirect\n0.247713 0.003304 0.353523 K\n0.247713 0.496696 0.853523 K\n0.747713 0.996696 0.646477 K\n0.747713 0.503304 0.146477 K\n0.230183 0.287987 0.141267 Ce\n0.230183 0.212013 0.641267 Ce\n0.730183 0.712013 0.858733 Ce\n0.730183 0.787987 0.358733 Ce\n0.245160 0.000968 0.885411 Ce\n0.245160 0.499032 0.385411 Ce\n0.745160 0.999032 0.114589 Ce\n0.745160 0.500968 0.614589 Ce\n0.254891 0.744951 0.112367 Fe\n0.254891 0.755049 0.612367 Fe\n0.754891 0.255049 0.887633 Fe\n0.754891 0.244951 0.387633 Fe\n0.884127 0.221802 0.060779 O\n0.384127 0.778198 0.939221 O\n0.384127 0.721802 0.439221 O\n0.884127 0.278198 0.560779 O\n0.381019 0.076819 0.070808 O\n0.381019 0.423181 0.570808 O\n0.881019 0.923181 0.929192 O\n0.881019 0.576819 0.429192 O\n0.046236 0.198640 0.809318 O\n0.499356 0.335105 0.294541 O\n0.546236 0.801360 0.190682 O\n0.999356 0.664895 0.705459 O\n0.999356 0.835105 0.205459 O\n0.546236 0.698640 0.690682 O\n0.499356 0.164895 0.794541 O\n0.046236 0.301360 0.309318 O\n0.219217 0.977223 0.629140 O\n0.219217 0.522777 0.129140 O\n0.719217 0.022777 0.370860 O\n0.719217 0.477223 0.870860 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Ce-Fe-K-O",
"density": 4.994498683463651,
"density_atomic": 0.059471581853865585,
"volume": 605.3311325812673,
"volume_molar": 10.126081352262817,
"formula_full": "K4 Ce8 Fe4 O20",
"formula_reduced": "KCe2FeO5",
"formula_anonymous": "ABC2D5",
"energy": -286.12779865,
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"updated_at": "2021-11-28T01:37:49.680000Z",
"spacegroup": 33
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{
"id": "mp-1094327",
"created_at": "2022-09-04T14:46:59.404989Z",
"structure_string": "Sr3 Mg3\n1.0\n2.086391 -3.613735 0.000000\n2.086391 3.613735 0.000000\n0.000000 0.000000 16.008788\nSr Mg\n3 3\ndirect\n0.000000 0.000000 0.982611 Sr\n0.666667 0.333333 0.532245 Sr\n0.000000 0.000000 0.317265 Sr\n0.666667 0.333333 0.817711 Mg\n0.000000 0.000000 0.699301 Mg\n0.666667 0.333333 0.150868 Mg\n",
"nsites": 6,
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"elements": [
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"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.309707600677022,
"density_atomic": 0.024854830092518532,
"volume": 241.40177090995442,
"volume_molar": 24.22925740221698,
"formula_full": "Sr3 Mg3",
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"energy": -9.05731968,
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"updated_at": "2021-11-28T01:37:49.681000Z",
"spacegroup": 156
},
{
"id": "mp-1078304",
"created_at": "2022-09-04T14:46:42.716982Z",
"structure_string": "Ca4 Al2 Pd4\n1.0\n2.890872 5.014251 0.000000\n-2.890872 5.014251 0.000000\n0.000000 1.719917 7.612380\nCa Al Pd\n4 2 4\ndirect\n0.780009 0.520041 0.350816 Ca\n0.479959 0.219991 0.149184 Ca\n0.219991 0.479959 0.649184 Ca\n0.520041 0.780009 0.850816 Ca\n0.120614 0.879386 0.250000 Al\n0.879386 0.120614 0.750000 Al\n0.004416 0.740829 0.003442 Pd\n0.259171 0.995584 0.496558 Pd\n0.995584 0.259171 0.996558 Pd\n0.740829 0.004416 0.503442 Pd\n",
"nsites": 10,
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"elements": [
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"Al",
"Pd"
],
"chemical_system": "Al-Ca-Pd",
"density": 4.815187453407304,
"density_atomic": 0.045312144044703455,
"volume": 220.69138882800013,
"volume_molar": 13.290346080421081,
"formula_full": "Ca4 Al2 Pd4",
"formula_reduced": "Ca2AlPd2",
"formula_anonymous": "AB2C2",
"energy": -44.03286512,
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"spacegroup": 15
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{
"id": "mp-756504",
"created_at": "2022-09-04T14:47:00.839074Z",
"structure_string": "Li1 Mn3 Cr1 O8\n1.0\n5.133798 -2.916815 0.000000\n5.133798 2.916815 0.000000\n3.476583 0.000000 4.772532\nLi Mn Cr O\n1 3 1 8\ndirect\n0.123034 0.123034 0.123034 Li\n0.997169 0.500898 0.500898 Mn\n0.500898 0.997169 0.500898 Mn\n0.500898 0.500898 0.997169 Mn\n0.500735 0.500735 0.500735 Cr\n0.735130 0.735130 0.735130 O\n0.740330 0.740330 0.295297 O\n0.295297 0.740330 0.740330 O\n0.740330 0.295297 0.740330 O\n0.709134 0.259430 0.259430 O\n0.259430 0.709134 0.259430 O\n0.259430 0.259430 0.709134 O\n0.263185 0.263185 0.263185 O\n",
"nsites": 13,
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"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.086507460218956,
"density_atomic": 0.09095296188560698,
"volume": 142.9310242403135,
"volume_molar": 6.621159591893384,
"formula_full": "Li1 Mn3 Cr1 O8",
"formula_reduced": "LiMn3CrO8",
"formula_anonymous": "ABC3D8",
"energy": -104.91655182,
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"updated_at": "2021-11-28T01:37:49.684000Z",
"spacegroup": 160
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{
"id": "mp-1034150",
"created_at": "2022-09-04T14:47:07.362528Z",
"structure_string": "K1 Rb1 Mg14 O15\n1.0\n4.169087 0.000000 0.000000\n0.000000 8.575938 0.000000\n0.000000 0.000000 10.424421\nK Rb Mg O\n1 1 14 15\ndirect\n0.000000 0.000000 0.912829 K\n0.000000 0.500000 0.444594 Rb\n0.000000 0.500000 0.989233 Mg\n0.000000 0.000000 0.476373 Mg\n0.500000 0.765792 0.997431 Mg\n0.500000 0.234208 0.997431 Mg\n0.500000 0.739404 0.571503 Mg\n0.500000 0.260596 0.571503 Mg\n0.500000 0.000000 0.700956 Mg\n0.500000 0.500000 0.782016 Mg\n0.500000 0.000000 0.224025 Mg\n0.500000 0.500000 0.178737 Mg\n0.000000 0.723676 0.771951 Mg\n0.000000 0.276324 0.771951 Mg\n0.000000 0.756226 0.187681 Mg\n0.000000 0.243774 0.187681 Mg\n0.000000 0.500000 0.790940 O\n0.000000 0.000000 0.274922 O\n0.000000 0.500000 0.189891 O\n0.500000 0.785983 0.776915 O\n0.500000 0.214017 0.776915 O\n0.500000 0.742115 0.206591 O\n0.500000 0.257885 0.206591 O\n0.500000 0.000000 0.032072 O\n0.500000 0.500000 0.980969 O\n0.500000 0.000000 0.513963 O\n0.500000 0.500000 0.589199 O\n0.000000 0.736095 0.986115 O\n0.000000 0.263905 0.986115 O\n0.000000 0.793905 0.586450 O\n0.000000 0.206095 0.586450 O\n",
"nsites": 31,
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"elements": [
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"Mg",
"O"
],
"chemical_system": "K-Mg-O-Rb",
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"density_atomic": 0.08317391816388688,
"volume": 372.7129932597047,
"volume_molar": 7.240419704809268,
"formula_full": "K1 Rb1 Mg14 O15",
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"formula_anonymous": "ABC14D15",
"energy": -179.59201626,
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"spacegroup": 25
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{
"id": "mp-653561",
"created_at": "2022-09-04T14:47:03.172258Z",
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{
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"structure_string": "Li8 Mn4 F16\n1.0\n3.006816 0.000000 0.000000\n0.000000 9.180066 0.000000\n0.000000 0.000000 10.368278\nLi Mn F\n8 4 16\ndirect\n0.750000 0.073446 0.386568 Li\n0.750000 0.065941 0.884006 Li\n0.250000 0.434059 0.384006 Li\n0.250000 0.426554 0.886568 Li\n0.750000 0.573446 0.113432 Li\n0.750000 0.565941 0.615994 Li\n0.250000 0.934059 0.115994 Li\n0.250000 0.926554 0.613432 Li\n0.750000 0.250256 0.654126 Mn\n0.250000 0.249744 0.154126 Mn\n0.750000 0.750256 0.845874 Mn\n0.250000 0.749744 0.345874 Mn\n0.250000 0.030121 0.278339 F\n0.750000 0.096428 0.069727 F\n0.250000 0.128120 0.539271 F\n0.250000 0.214155 0.808750 F\n0.750000 0.285845 0.308750 F\n0.750000 0.371880 0.039271 F\n0.250000 0.403572 0.569727 F\n0.750000 0.469879 0.778339 F\n0.250000 0.530121 0.221661 F\n0.750000 0.596428 0.430273 F\n0.250000 0.628120 0.960729 F\n0.250000 0.714155 0.691250 F\n0.750000 0.785845 0.191250 F\n0.750000 0.871880 0.460729 F\n0.250000 0.903572 0.930273 F\n0.750000 0.969879 0.721661 F\n",
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{
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"structure_string": "Ta4 Co8\n1.0\n2.380391 -4.122959 0.000000\n2.380391 4.122959 0.000000\n0.000000 0.000000 7.763431\nTa Co\n4 8\ndirect\n0.333333 0.666667 0.065911 Ta\n0.666667 0.333333 0.934089 Ta\n0.333333 0.666667 0.434089 Ta\n0.666667 0.333333 0.565911 Ta\n0.832253 0.167747 0.250000 Co\n0.335493 0.167747 0.250000 Co\n0.167747 0.832253 0.750000 Co\n0.167747 0.335493 0.750000 Co\n0.832253 0.664507 0.250000 Co\n0.000000 0.000000 0.000000 Co\n0.664507 0.832253 0.750000 Co\n0.000000 0.000000 0.500000 Co\n",
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"formula_full": "Ta4 Co8",
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]
}