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{
"id": "mp-1210219",
"created_at": "2022-09-04T14:47:06.425049Z",
"structure_string": "Na4 Cr4 P8 S24\n1.0\n5.965764 0.000000 0.000000\n0.000000 7.241921 0.000000\n0.000000 6.674372 21.408060\nNa Cr P S\n4 4 8 24\ndirect\n0.922358 0.675718 0.280893 Na\n0.077642 0.324282 0.719107 Na\n0.422358 0.324282 0.219107 Na\n0.577642 0.675718 0.780893 Na\n0.248403 0.939391 0.040457 Cr\n0.751597 0.060609 0.959543 Cr\n0.748403 0.060609 0.459543 Cr\n0.251597 0.939391 0.540457 Cr\n0.754542 0.962933 0.129009 P\n0.245458 0.037067 0.870991 P\n0.254542 0.037067 0.370991 P\n0.745458 0.962933 0.629009 P\n0.741938 0.679962 0.109848 P\n0.258062 0.320038 0.890152 P\n0.241938 0.320038 0.390152 P\n0.758062 0.679962 0.609848 P\n0.878318 0.469343 0.177987 S\n0.121682 0.530657 0.822013 S\n0.378318 0.530657 0.322013 S\n0.621682 0.469343 0.677987 S\n0.588821 0.976562 0.372413 S\n0.411179 0.023438 0.627587 S\n0.088821 0.023438 0.127587 S\n0.911179 0.976562 0.872413 S\n0.922308 0.759104 0.023208 S\n0.077692 0.240896 0.976792 S\n0.422308 0.240896 0.476792 S\n0.577692 0.759104 0.523208 S\n0.599181 0.949054 0.208039 S\n0.400819 0.050946 0.791961 S\n0.099181 0.050946 0.291961 S\n0.900819 0.949054 0.708039 S\n0.577452 0.131840 0.048792 S\n0.422548 0.868160 0.951208 S\n0.077452 0.868160 0.451208 S\n0.922548 0.131840 0.548792 S\n0.411208 0.629930 0.096651 S\n0.588792 0.370070 0.903349 S\n0.911208 0.370070 0.403349 S\n0.088792 0.629930 0.596651 S\n",
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{
"id": "mp-31202",
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"spacegroup": 139
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{
"id": "mp-1220299",
"created_at": "2022-09-04T14:47:06.425503Z",
"structure_string": "Nd6 Ga4 Si8\n1.0\n0.000000 -4.265845 0.000000\n-4.158831 0.000000 0.000000\n-2.079416 2.132922 -21.348147\nNd Ga Si\n6 4 8\ndirect\n0.374281 0.875719 0.248562 Nd\n0.039976 0.210024 0.579951 Nd\n0.705378 0.544622 0.910758 Nd\n0.294079 0.455921 0.088157 Nd\n0.959923 0.790077 0.419846 Nd\n0.625906 0.124094 0.751811 Nd\n0.903441 0.346559 0.306882 Ga\n0.569887 0.680113 0.639773 Ga\n0.236044 0.013956 0.972089 Ga\n0.763733 0.986267 0.027466 Ga\n0.430997 0.319003 0.361995 Si\n0.097312 0.652688 0.694624 Si\n0.847266 0.402734 0.194533 Si\n0.513443 0.736557 0.526885 Si\n0.179941 0.070059 0.859880 Si\n0.819975 0.930025 0.139951 Si\n0.486187 0.263813 0.472374 Si\n0.152233 0.597767 0.804464 Si\n",
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"formula_full": "Nd6 Ga4 Si8",
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{
"id": "mp-768446",
"created_at": "2022-09-04T14:47:06.425740Z",
"structure_string": "Li2 Mn6 P6 O24\n1.0\n6.079645 6.159390 0.000000\n-6.079645 6.159390 0.000000\n0.000000 3.093224 5.975084\nLi Mn P O\n2 6 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.385127 0.067244 0.352205 Mn\n0.740905 0.259095 0.750000 Mn\n0.067244 0.385127 0.852205 Mn\n0.932756 0.614873 0.147795 Mn\n0.259095 0.740905 0.250000 Mn\n0.614873 0.932756 0.647795 Mn\n0.134554 0.350693 0.367058 P\n0.287557 0.712443 0.750000 P\n0.350693 0.134554 0.867058 P\n0.649307 0.865446 0.132942 P\n0.712443 0.287557 0.250000 P\n0.865446 0.649307 0.632942 P\n0.192201 0.181436 0.369953 O\n0.165994 0.733911 0.964661 O\n0.044467 0.409607 0.188021 O\n0.463464 0.726510 0.764698 O\n0.720697 0.520680 0.696471 O\n0.002715 0.330673 0.597181 O\n0.669327 0.997285 0.902819 O\n0.479320 0.279303 0.803529 O\n0.273490 0.536536 0.735302 O\n0.590393 0.955533 0.311979 O\n0.266089 0.834006 0.535339 O\n0.181436 0.192201 0.869953 O\n0.818564 0.807799 0.130047 O\n0.733911 0.165994 0.464661 O\n0.409607 0.044467 0.688021 O\n0.726510 0.463464 0.264698 O\n0.520680 0.720697 0.196471 O\n0.330673 0.002715 0.097181 O\n0.997285 0.669327 0.402819 O\n0.279303 0.479320 0.303529 O\n0.536536 0.273490 0.235302 O\n0.955533 0.590393 0.811979 O\n0.834006 0.266089 0.035339 O\n0.807799 0.818564 0.630047 O\n",
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"elements": [
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"formula_full": "Li2 Mn6 P6 O24",
"formula_reduced": "LiMn3(PO4)3",
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{
"id": "mp-1188015",
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"structure_string": "Zr1 Sb1 Ru2\n1.0\n0.000000 3.256025 3.256025\n3.256025 0.000000 3.256025\n3.256025 3.256025 0.000000\nZr Sb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "mp-1026835",
"created_at": "2022-09-04T14:47:06.426739Z",
"structure_string": "K1 Mg14 Bi1\n1.0\n6.610861 0.058855 0.000000\n-3.254460 5.636890 0.000000\n0.000000 0.000000 10.642874\nK Mg Bi\n1 14 1\ndirect\n0.166706 0.333352 0.125000 K\n0.165235 0.332617 0.625000 Mg\n0.163617 0.831808 0.625000 Mg\n0.666430 0.328506 0.125000 Mg\n0.667480 0.335150 0.625000 Mg\n0.666430 0.837923 0.125000 Mg\n0.667480 0.832329 0.625000 Mg\n0.340423 0.166624 0.390948 Mg\n0.340423 0.166624 0.859052 Mg\n0.340423 0.673799 0.390948 Mg\n0.340423 0.673799 0.859052 Mg\n0.821828 0.160915 0.388613 Mg\n0.821828 0.160915 0.861387 Mg\n0.827123 0.663562 0.375904 Mg\n0.827123 0.663562 0.874096 Mg\n0.177030 0.838514 0.125000 Bi\n",
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{
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"structure_string": "Yb2 In4 Ni2\n1.0\n2.179432 -5.066792 0.000000\n2.179432 5.066792 0.000000\n0.000000 0.000000 7.712942\nYb In Ni\n2 4 2\ndirect\n0.061825 0.938175 0.250000 Yb\n0.938175 0.061825 0.750000 Yb\n0.648667 0.351333 0.552440 In\n0.351333 0.648667 0.447560 In\n0.648667 0.351333 0.947560 In\n0.351333 0.648667 0.052440 In\n0.218376 0.781624 0.750000 Ni\n0.781624 0.218376 0.250000 Ni\n",
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{
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{
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"structure_string": "Hf4 Cr4 Cu4 S16\n1.0\n11.527059 0.000000 -0.105124\n0.000000 3.575711 0.000000\n-0.105444 0.000000 12.438423\nHf Cr Cu S\n4 4 4 16\ndirect\n0.885268 0.750000 0.924858 Hf\n0.159393 0.250000 0.674761 Hf\n0.850918 0.750000 0.308139 Hf\n0.350569 0.750000 0.198142 Hf\n0.114017 0.250000 0.068090 Cr\n0.394392 0.750000 0.569933 Cr\n0.615615 0.250000 0.437796 Cr\n0.641641 0.250000 0.805176 Cr\n0.109999 0.750000 0.466850 Cu\n0.882998 0.250000 0.546990 Cu\n0.404420 0.250000 0.937603 Cu\n0.597432 0.750000 0.057862 Cu\n0.009310 0.750000 0.627295 S\n0.987433 0.250000 0.382609 S\n0.478855 0.250000 0.119076 S\n0.524238 0.750000 0.880922 S\n0.035583 0.250000 0.878832 S\n0.976036 0.750000 0.121552 S\n0.478880 0.750000 0.389346 S\n0.527571 0.250000 0.617138 S\n0.208519 0.250000 0.244216 S\n0.768123 0.750000 0.754629 S\n0.291823 0.750000 0.741740 S\n0.710385 0.250000 0.256886 S\n0.242893 0.750000 0.017239 S\n0.744170 0.250000 0.980927 S\n0.261416 0.250000 0.503929 S\n0.748103 0.750000 0.487465 S\n",
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{
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"structure_string": "Hf4 Cu1 Si3\n1.0\n3.725607 0.000000 0.000000\n0.000000 3.730530 0.000000\n0.000000 0.000000 9.941819\nHf Cu Si\n4 1 3\ndirect\n0.500000 0.500000 0.354451 Hf\n0.000000 0.500000 0.851712 Hf\n0.000000 0.000000 0.147443 Hf\n0.500000 0.000000 0.646750 Hf\n0.500000 0.500000 0.073829 Cu\n0.000000 0.500000 0.580375 Si\n0.000000 0.000000 0.419683 Si\n0.500000 0.000000 0.925757 Si\n",
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{
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"structure_string": "Sr4 U8 S20\n1.0\n7.423385 0.000000 0.000000\n0.000000 8.252064 0.000000\n0.000000 0.061189 11.626593\nSr U S\n4 8 20\ndirect\n0.047241 0.491908 0.329414 Sr\n0.547241 0.508092 0.170586 Sr\n0.952759 0.508092 0.670586 Sr\n0.452759 0.491908 0.829414 Sr\n0.019240 0.000773 0.318568 U\n0.519240 0.999227 0.181432 U\n0.980760 0.999227 0.681432 U\n0.480760 0.000773 0.818568 U\n0.071188 0.754472 0.008855 U\n0.571188 0.245528 0.491145 U\n0.928812 0.245528 0.991145 U\n0.428812 0.754472 0.508855 U\n0.662766 0.955232 0.402180 S\n0.162766 0.044768 0.097820 S\n0.337234 0.044768 0.597820 S\n0.837234 0.955232 0.902180 S\n0.453369 0.784618 0.001365 S\n0.953369 0.215382 0.498635 S\n0.546631 0.215382 0.998635 S\n0.046631 0.784618 0.501365 S\n0.835907 0.776955 0.188194 S\n0.335907 0.223045 0.311806 S\n0.164093 0.223045 0.811806 S\n0.664093 0.776955 0.688194 S\n0.307892 0.766729 0.283856 S\n0.807892 0.233271 0.216144 S\n0.692108 0.233271 0.716144 S\n0.192108 0.766729 0.783856 S\n0.174940 0.460353 0.077991 S\n0.674940 0.539647 0.422009 S\n0.825060 0.539647 0.922009 S\n0.325060 0.460353 0.577991 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
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],
"chemical_system": "S-Sr-U",
"density": 6.751997987695156,
"density_atomic": 0.044929639701888145,
"volume": 712.2247187451899,
"volume_molar": 13.4034922157342,
"formula_full": "Sr4 U8 S20",
"formula_reduced": "SrU2S5",
"formula_anonymous": "AB2C5",
"energy": -241.23777123,
"energy_per_atom": -7.5386803509375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -231.17777123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.569000Z",
"spacegroup": 14
},
{
"id": "mp-769611",
"created_at": "2022-09-04T14:47:06.435360Z",
"structure_string": "Li8 V6 Cr2 O16\n1.0\n5.170358 0.000000 0.000000\n2.579820 7.477498 0.000000\n0.861338 0.871777 7.819391\nLi V Cr O\n8 6 2 16\ndirect\n0.999634 0.686626 0.937868 Li\n0.002321 0.435572 0.687481 Li\n0.997679 0.564428 0.312519 Li\n0.999709 0.063110 0.809947 Li\n0.002048 0.185315 0.439004 Li\n0.000366 0.313374 0.062132 Li\n0.997952 0.814685 0.560996 Li\n0.000291 0.936890 0.190053 Li\n0.500083 0.374993 0.874711 V\n0.500000 0.500000 0.500000 V\n0.499917 0.625007 0.125289 V\n0.498813 0.250794 0.249834 V\n0.501187 0.749206 0.750166 V\n0.500000 0.000000 0.000000 V\n0.500330 0.124010 0.623988 Cr\n0.499670 0.875990 0.376012 Cr\n0.733135 0.533142 0.908143 O\n0.270387 0.589056 0.717887 O\n0.726954 0.663225 0.532111 O\n0.274155 0.212332 0.841002 O\n0.726688 0.284698 0.655755 O\n0.729613 0.410944 0.282113 O\n0.273046 0.336775 0.467889 O\n0.726818 0.911051 0.780212 O\n0.725663 0.035146 0.408502 O\n0.266865 0.466858 0.091857 O\n0.274337 0.964854 0.591498 O\n0.729532 0.161050 0.032011 O\n0.273182 0.088949 0.219788 O\n0.725845 0.787668 0.158998 O\n0.273312 0.715302 0.344245 O\n0.270468 0.838950 0.967989 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.9612352580224073,
"density_atomic": 0.10585225823755928,
"volume": 302.30814658846384,
"volume_molar": 5.689194411407635,
"formula_full": "Li8 V6 Cr2 O16",
"formula_reduced": "Li4V3CrO8",
"formula_anonymous": "AB3C4D8",
"energy": -247.20698735,
"energy_per_atom": -7.7252183546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.01698735,
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"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.202000Z",
"spacegroup": 2
}
]
}