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{
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"results": [
{
"id": "mp-1074011",
"created_at": "2022-09-04T14:42:25.873979Z",
"structure_string": "Mg12 Si10\n1.0\n4.158299 0.000000 0.000000\n0.066863 6.665946 0.000000\n0.230089 0.959742 15.056304\nMg Si\n12 10\ndirect\n0.739264 0.016081 0.084851 Mg\n0.684674 0.428555 0.507704 Mg\n0.204227 0.298800 0.366308 Mg\n0.176386 0.598827 0.647394 Mg\n0.691347 0.572244 0.838128 Mg\n0.725597 0.552781 0.056074 Mg\n0.182389 0.756959 0.427687 Mg\n0.196665 0.110440 0.576186 Mg\n0.224791 0.296629 0.976320 Mg\n0.206522 0.700446 0.197521 Mg\n0.224061 0.793874 0.964582 Mg\n0.711277 0.066282 0.876491 Mg\n0.670533 0.799291 0.552796 Si\n0.710819 0.064681 0.441170 Si\n0.715802 0.960179 0.289978 Si\n0.202617 0.879393 0.782435 Si\n0.685701 0.300217 0.687604 Si\n0.686576 0.584148 0.334331 Si\n0.731804 0.357892 0.217351 Si\n0.195276 0.288384 0.786424 Si\n0.700328 0.930608 0.693687 Si\n0.233275 0.146991 0.198601 Si\n",
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{
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"structure_string": "K1 Mg14 Al1\n1.0\n6.463491 -0.031520 0.000000\n-3.259043 5.644827 0.000000\n0.000000 0.000000 10.560041\nK Mg Al\n1 14 1\ndirect\n0.166878 0.833439 0.125000 K\n0.165897 0.332948 0.625000 Mg\n0.169753 0.834876 0.625000 Mg\n0.662382 0.339242 0.125000 Mg\n0.667207 0.330947 0.625000 Mg\n0.662382 0.823139 0.125000 Mg\n0.667207 0.836259 0.625000 Mg\n0.333638 0.177305 0.382615 Mg\n0.333638 0.177305 0.867385 Mg\n0.333638 0.656334 0.382615 Mg\n0.333638 0.656334 0.867385 Mg\n0.836208 0.168105 0.365766 Mg\n0.836208 0.168105 0.884234 Mg\n0.822359 0.661180 0.388852 Mg\n0.822359 0.661180 0.861148 Mg\n0.186607 0.343303 0.125000 Al\n",
"nsites": 16,
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"elements": [
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],
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"volume": 384.2013619884628,
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"formula_full": "K1 Mg14 Al1",
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"updated_at": "2021-11-28T01:35:48.750000Z",
"spacegroup": 38
},
{
"id": "mp-1219953",
"created_at": "2022-09-04T14:42:26.468861Z",
"structure_string": "Pr1 Dy1 Al4\n1.0\n0.000000 3.989657 3.989657\n3.989657 0.000000 3.989657\n3.989657 3.989657 0.000000\nPr Dy Al\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Dy\n0.624907 0.624907 0.125280 Al\n0.624907 0.125280 0.624907 Al\n0.125280 0.624907 0.624907 Al\n0.624907 0.624907 0.624907 Al\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Al-Dy-Pr",
"density": 5.3778269618353765,
"density_atomic": 0.04724050969581003,
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"formula_full": "Pr1 Dy1 Al4",
"formula_reduced": "PrDyAl4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:47.677000Z",
"spacegroup": 216
},
{
"id": "mp-1250263",
"created_at": "2022-09-04T14:42:26.471567Z",
"structure_string": "Sr4 Nb3 P1 O14\n1.0\n4.005621 -0.014709 -0.595181\n-0.049564 5.734127 -0.180240\n-0.052432 -0.441607 13.547544\nSr Nb P O\n4 3 1 14\ndirect\n0.297213 0.051060 0.596654 Sr\n0.708161 0.553033 0.417898 Sr\n0.421405 0.471007 0.901389 Sr\n0.536370 0.955091 0.079302 Sr\n0.839885 0.525061 0.683123 Nb\n0.161091 0.004245 0.324513 Nb\n0.061420 0.442250 0.127736 Nb\n0.850623 0.010691 0.861480 P\n0.485262 0.984494 0.875044 O\n0.552004 0.404629 0.102284 O\n0.937967 0.753944 0.821501 O\n0.088075 0.118906 0.175832 O\n0.800897 0.778799 0.606553 O\n0.199556 0.286859 0.398515 O\n0.218254 0.812927 0.436180 O\n0.790678 0.301378 0.575070 O\n0.022338 0.120889 0.965625 O\n0.010442 0.638179 0.017780 O\n0.890588 0.197945 0.783523 O\n0.118877 0.644971 0.238061 O\n0.355885 0.492130 0.706415 O\n0.652984 0.971757 0.305574 O\n",
"nsites": 22,
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"elements": [
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"density": 4.726198284747047,
"density_atomic": 0.07081943326939492,
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"formula_full": "Sr4 Nb3 P1 O14",
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"spacegroup": 1
},
{
"id": "mp-1197122",
"created_at": "2022-09-04T14:42:26.488531Z",
"structure_string": "U2 H48 C16 N4 Cl8 O4\n1.0\n9.334212 0.000000 0.000000\n0.000000 9.334212 0.000000\n0.000000 0.000000 12.242772\nU H C N Cl O\n2 48 16 4 8 4\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.472011 0.155677 0.126276 H\n0.527989 0.844323 0.126276 H\n0.027989 0.655677 0.626276 H\n0.972011 0.344323 0.626276 H\n0.527989 0.844323 0.873724 H\n0.472011 0.155677 0.873724 H\n0.972011 0.344323 0.373724 H\n0.027989 0.655677 0.373724 H\n0.155677 0.472011 0.126276 H\n0.844323 0.527989 0.126276 H\n0.655677 0.027989 0.626276 H\n0.344323 0.972011 0.626276 H\n0.844323 0.527989 0.873724 H\n0.155677 0.472011 0.873724 H\n0.344323 0.972011 0.373724 H\n0.655677 0.027989 0.373724 H\n0.598304 0.203273 0.230871 H\n0.401696 0.796727 0.230871 H\n0.901696 0.703273 0.730871 H\n0.098304 0.296727 0.730871 H\n0.401696 0.796727 0.769129 H\n0.598304 0.203273 0.769129 H\n0.098304 0.296727 0.269129 H\n0.901696 0.703273 0.269129 H\n0.203273 0.598304 0.230871 H\n0.796727 0.401696 0.230871 H\n0.703273 0.901696 0.730871 H\n0.296727 0.098304 0.730871 H\n0.796727 0.401696 0.769129 H\n0.203273 0.598304 0.769129 H\n0.296727 0.098304 0.269129 H\n0.703273 0.901696 0.269129 H\n0.645683 0.071730 0.128989 H\n0.354317 0.928270 0.128989 H\n0.854317 0.571730 0.628989 H\n0.145683 0.428270 0.628989 H\n0.354317 0.928270 0.871011 H\n0.645683 0.071730 0.871011 H\n0.145683 0.428270 0.371011 H\n0.854317 0.571730 0.371011 H\n0.071730 0.645683 0.128989 H\n0.928270 0.354317 0.128989 H\n0.571730 0.854317 0.628989 H\n0.428270 0.145683 0.628989 H\n0.928270 0.354317 0.871011 H\n0.071730 0.645683 0.871011 H\n0.428270 0.145683 0.371011 H\n0.571730 0.854317 0.371011 H\n0.559089 0.116692 0.178604 C\n0.440911 0.883308 0.178604 C\n0.940911 0.616692 0.678604 C\n0.059089 0.383308 0.678604 C\n0.440911 0.883308 0.821396 C\n0.559089 0.116692 0.821396 C\n0.059089 0.383308 0.321396 C\n0.940911 0.616692 0.321396 C\n0.116692 0.559089 0.178604 C\n0.883308 0.440911 0.178604 C\n0.616692 0.940911 0.678604 C\n0.383308 0.059089 0.678604 C\n0.883308 0.440911 0.821396 C\n0.116692 0.559089 0.821396 C\n0.383308 0.059089 0.321396 C\n0.616692 0.940911 0.321396 C\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.500000 0.500000 0.282920 Cl\n0.000000 0.000000 0.782920 Cl\n0.500000 0.500000 0.717080 Cl\n0.000000 0.000000 0.217080 Cl\n0.703973 0.296027 0.500000 Cl\n0.296027 0.703973 0.500000 Cl\n0.796027 0.796027 0.000000 Cl\n0.203973 0.203973 0.000000 Cl\n0.362263 0.362263 0.500000 O\n0.637737 0.637737 0.500000 O\n0.137737 0.862263 0.000000 O\n0.862263 0.137737 0.000000 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
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],
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"density": 1.7439429688514394,
"density_atomic": 0.07687387442153593,
"volume": 1066.682284677823,
"volume_molar": 7.833793737229563,
"formula_full": "U2 H48 C16 N4 Cl8 O4",
"formula_reduced": "UH24C8N2(Cl2O)2",
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"energy": -452.31215899,
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"updated_at": "2021-11-28T01:35:47.397000Z",
"spacegroup": 136
},
{
"id": "mp-1073075",
"created_at": "2022-09-04T14:42:26.489235Z",
"structure_string": "Mg8 Si12\n1.0\n4.661942 0.000000 0.000000\n-0.439904 5.596948 0.000000\n-1.973848 -2.691248 14.507698\nMg Si\n8 12\ndirect\n0.840620 0.322685 0.842643 Mg\n0.448094 0.896027 0.223658 Mg\n0.457296 0.739564 0.924577 Mg\n0.005486 0.050060 0.000843 Mg\n0.605919 0.432224 0.272313 Mg\n0.248173 0.539835 0.709695 Mg\n0.264670 0.243911 0.407024 Mg\n0.859142 0.551346 0.509803 Mg\n0.508119 0.336891 0.002924 Si\n0.844408 0.715612 0.092287 Si\n0.934574 0.818597 0.820259 Si\n0.204144 0.450557 0.125455 Si\n0.755870 0.982843 0.417105 Si\n0.659583 0.867442 0.667312 Si\n0.390263 0.814666 0.503227 Si\n0.039619 0.070639 0.585096 Si\n0.110129 0.699750 0.352110 Si\n0.569906 0.256264 0.601650 Si\n0.272940 0.079562 0.744769 Si\n0.981389 0.131567 0.197341 Si\n",
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"formula_full": "Mg8 Si12",
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{
"id": "mp-1111504",
"created_at": "2022-09-04T14:42:26.479882Z",
"structure_string": "Na3 Tm1 Cl6\n1.0\n0.000000 5.277775 5.277775\n5.277775 0.000000 5.277775\n5.277775 5.277775 0.000000\nNa Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tm\n0.755401 0.244599 0.244599 Cl\n0.244599 0.244599 0.755401 Cl\n0.244599 0.755401 0.755401 Cl\n0.244599 0.755401 0.244599 Cl\n0.755401 0.244599 0.755401 Cl\n0.755401 0.755401 0.244599 Cl\n",
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"formula_full": "Na3 Tm1 Cl6",
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{
"id": "mp-1096657",
"created_at": "2022-09-04T14:42:26.602043Z",
"structure_string": "Y2 Rh1 Au1\n1.0\n-5.306661 6.043177 8.543913\n5.306661 -6.043177 8.543913\n5.306661 6.043177 -8.543913\nY Rh Au\n2 1 1\ndirect\n0.000000 0.229412 0.229412 Y\n0.000000 0.770588 0.770588 Y\n0.000000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Au\n",
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"formula_full": "Y2 Rh1 Au1",
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"spacegroup": 71
},
{
"id": "mp-1029404",
"created_at": "2022-09-04T14:42:26.635743Z",
"structure_string": "K2 Ge4 N6\n1.0\n3.013197 -5.052796 0.000000\n3.013197 5.052796 0.000000\n0.000000 0.000000 5.321506\nK Ge N\n2 4 6\ndirect\n0.654929 0.654929 0.473733 K\n0.345071 0.345071 0.973733 K\n0.316755 0.970892 0.495408 Ge\n0.970892 0.316755 0.495408 Ge\n0.683245 0.029108 0.995408 Ge\n0.029108 0.683245 0.995408 Ge\n0.353130 0.883820 0.832245 N\n0.883820 0.353130 0.832245 N\n0.646870 0.116180 0.332245 N\n0.116180 0.646870 0.332245 N\n0.794116 0.794116 0.958961 N\n0.205884 0.205884 0.458961 N\n",
"nsites": 12,
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"density": 4.640113499072002,
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"formula_full": "K2 Ge4 N6",
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{
"id": "mp-975424",
"created_at": "2022-09-04T14:42:26.490156Z",
"structure_string": "Rb1 Mg16 Al12\n1.0\n5.332313 -7.569001 0.000000\n5.332313 7.569001 0.000000\n-5.411574 0.000000 7.512537\nRb Mg Al\n1 16 12\ndirect\n0.628063 0.628063 0.628063 Rb\n0.346166 0.001929 0.001929 Mg\n0.714858 0.384648 0.384648 Mg\n0.285889 0.686885 0.686885 Mg\n0.999780 0.604187 0.316380 Mg\n0.604187 0.316380 0.999780 Mg\n0.384648 0.714858 0.384648 Mg\n0.001929 0.346166 0.001929 Mg\n0.316380 0.999780 0.604187 Mg\n0.686885 0.686885 0.285889 Mg\n0.686885 0.285889 0.686885 Mg\n0.316380 0.604187 0.999780 Mg\n0.001929 0.001929 0.346166 Mg\n0.384648 0.384648 0.714858 Mg\n0.604187 0.999780 0.316380 Mg\n0.999780 0.316380 0.604187 Mg\n0.004628 0.004628 0.004628 Mg\n0.176771 0.364209 0.364209 Al\n0.010948 0.819559 0.637067 Al\n0.364209 0.364209 0.176771 Al\n0.637067 0.010948 0.819559 Al\n0.185371 0.185371 0.821706 Al\n0.819559 0.010948 0.637067 Al\n0.819559 0.637067 0.010948 Al\n0.185371 0.821706 0.185371 Al\n0.637067 0.819559 0.010948 Al\n0.364209 0.176771 0.364209 Al\n0.010948 0.637067 0.819559 Al\n0.821706 0.185371 0.185371 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Mg-Rb",
"density": 2.185495331763289,
"density_atomic": 0.047821939053783236,
"volume": 606.4162301613277,
"volume_molar": 12.592841024758872,
"formula_full": "Rb1 Mg16 Al12",
"formula_reduced": "Rb(Mg4Al3)4",
"formula_anonymous": "AB12C16",
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"energy_per_atom": -2.4362848665517243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.65226113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.733000Z",
"spacegroup": 160
},
{
"id": "mp-1105940",
"created_at": "2022-09-04T14:42:26.491465Z",
"structure_string": "Ba4 In8 P8\n1.0\n4.250922 0.000000 0.000000\n0.000000 10.164177 0.000000\n0.000000 1.058196 13.099171\nBa In P\n4 8 8\ndirect\n0.250000 0.438959 0.846028 Ba\n0.750000 0.561041 0.153972 Ba\n0.250000 0.840089 0.408853 Ba\n0.750000 0.159911 0.591147 Ba\n0.750000 0.552274 0.594965 In\n0.250000 0.447726 0.405035 In\n0.250000 0.043782 0.835098 In\n0.750000 0.956218 0.164902 In\n0.750000 0.189016 0.035439 In\n0.250000 0.810984 0.964561 In\n0.750000 0.772234 0.716874 In\n0.250000 0.227766 0.283126 In\n0.750000 0.199729 0.833946 P\n0.250000 0.800271 0.166054 P\n0.250000 0.392158 0.606856 P\n0.750000 0.607842 0.393144 P\n0.250000 0.921415 0.661662 P\n0.750000 0.078585 0.338338 P\n0.750000 0.670621 0.910597 P\n0.250000 0.329379 0.089403 P\n",
"nsites": 20,
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"elements": [
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"In",
"P"
],
"chemical_system": "Ba-In-P",
"density": 5.033575930184728,
"density_atomic": 0.035337093743351304,
"volume": 565.9775007321595,
"volume_molar": 17.04198088201034,
"formula_full": "Ba4 In8 P8",
"formula_reduced": "Ba(InP)2",
"formula_anonymous": "AB2C2",
"energy": -84.2171448,
"energy_per_atom": -4.21085724,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -84.2171448,
"band_gap": 0.2508999999999997,
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"is_magnetic": false,
"total_magnetization": 0.00525,
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"updated_at": "2021-11-28T01:35:49.166000Z",
"spacegroup": 11
},
{
"id": "mp-1017132",
"created_at": "2022-09-04T14:42:26.504856Z",
"structure_string": "Hf2 Mg12 Sb2\n1.0\n5.323906 0.000000 0.000000\n0.000000 6.074044 0.000000\n0.000000 0.000000 11.174742\nHf Mg Sb\n2 12 2\ndirect\n0.500000 0.500000 0.169343 Hf\n0.500000 0.000000 0.669343 Hf\n0.500000 0.252085 0.417386 Mg\n0.500000 0.747915 0.417386 Mg\n0.000000 0.743120 0.081494 Mg\n0.000000 0.256880 0.081494 Mg\n0.000000 0.000000 0.335355 Mg\n0.000000 0.500000 0.330173 Mg\n0.500000 0.752085 0.917386 Mg\n0.500000 0.247915 0.917386 Mg\n0.000000 0.243120 0.581494 Mg\n0.000000 0.756880 0.581494 Mg\n0.000000 0.500000 0.835355 Mg\n0.000000 0.000000 0.830173 Mg\n0.500000 0.000000 0.167365 Sb\n0.500000 0.500000 0.667365 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Sb"
],
"chemical_system": "Hf-Mg-Sb",
"density": 4.099642887093293,
"density_atomic": 0.04427658992170098,
"volume": 361.3647760203419,
"volume_molar": 13.601184668127322,
"formula_full": "Hf2 Mg12 Sb2",
"formula_reduced": "HfMg6Sb",
"formula_anonymous": "ABC6",
"energy": -47.85243234,
"energy_per_atom": -2.99077702125,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 0.005193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.254000Z",
"spacegroup": 38
}
]
}