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{
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{
"id": "mp-1246885",
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"structure_string": "Sr1 Pb2 N2\n1.0\n3.618663 0.000000 -0.000060\n-1.809331 3.133854 0.000000\n0.000156 0.000090 9.512827\nSr Pb N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666666 0.333333 0.193662 Pb\n0.333334 0.666667 0.806338 Pb\n0.666668 0.333334 0.671397 N\n0.333332 0.666666 0.328603 N\n",
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"formula_full": "Sr1 Pb2 N2",
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"updated_at": "2021-11-28T01:38:25.896000Z",
"spacegroup": 164
},
{
"id": "mp-28022",
"created_at": "2022-09-04T14:48:08.246642Z",
"structure_string": "Na6 Cd1 Cl8\n1.0\n0.000000 5.696761 5.696761\n5.696761 0.000000 5.696761\n5.696761 5.696761 0.000000\nNa Cd Cl\n6 1 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cd\n0.765315 0.234685 0.765315 Cl\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n0.234685 0.765315 0.234685 Cl\n0.234685 0.765315 0.765315 Cl\n0.765315 0.234685 0.234685 Cl\n0.765315 0.765315 0.234685 Cl\n0.234685 0.234685 0.765315 Cl\n",
"nsites": 15,
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"elements": [
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"Cd",
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"density": 2.398031599042522,
"density_atomic": 0.04056740843729326,
"volume": 369.7549480683768,
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"formula_full": "Na6 Cd1 Cl8",
"formula_reduced": "Na6CdCl8",
"formula_anonymous": "AB6C8",
"energy": -53.57790305,
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"updated_at": "2021-11-28T01:38:24.859000Z",
"spacegroup": 225
},
{
"id": "mp-1009747",
"created_at": "2022-09-04T14:48:08.250001Z",
"structure_string": "Sc1 Sn1\n1.0\n0.000000 3.343956 3.343956\n3.343956 0.000000 3.343956\n3.343956 3.343956 0.000000\nSc Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Sn\n",
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"volume": 74.78451107013973,
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"formula_full": "Sc1 Sn1",
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"formula_anonymous": "AB",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:31.247000Z",
"spacegroup": 216
},
{
"id": "mp-1187067",
"created_at": "2022-09-04T14:48:08.257833Z",
"structure_string": "Sn3 Te1\n1.0\n4.865622 0.000000 0.000000\n0.000000 4.865622 0.000000\n0.000000 0.000000 4.865622\nSn Te\n3 1\ndirect\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Te\n",
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"elements": [
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],
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"density": 6.973278658780227,
"density_atomic": 0.034725210887388246,
"volume": 115.19008517966263,
"volume_molar": 17.342272677707957,
"formula_full": "Sn3 Te1",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:38:26.103000Z",
"spacegroup": 221
},
{
"id": "mp-1386486",
"created_at": "2022-09-04T14:48:08.259793Z",
"structure_string": "B2 C10\n1.0\n4.450555 0.000000 0.000000\n-0.788755 4.387724 0.000000\n-0.704511 -2.386571 3.703935\nB C\n2 10\ndirect\n0.190628 0.662427 0.732716 B\n0.809372 0.337573 0.267284 B\n0.685753 0.331032 0.885662 C\n0.314247 0.668968 0.114338 C\n0.316278 0.324613 0.771439 C\n0.683722 0.675387 0.228561 C\n0.798516 0.667999 0.600488 C\n0.201484 0.332001 0.399512 C\n0.683644 0.984063 0.576231 C\n0.316356 0.015937 0.423769 C\n0.188201 0.000553 0.063193 C\n0.811799 0.999447 0.936807 C\n",
"nsites": 12,
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"elements": [
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"C"
],
"chemical_system": "B-C",
"density": 3.2538010112924227,
"density_atomic": 0.16590688738483905,
"volume": 72.32972777172714,
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"formula_full": "B2 C10",
"formula_reduced": "BC5",
"formula_anonymous": "AB5",
"energy": -71.48593122,
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"updated_at": "2021-11-28T01:38:31.034000Z",
"spacegroup": 2
},
{
"id": "mp-29740",
"created_at": "2022-09-04T14:48:08.260923Z",
"structure_string": "Tl2 Zn4 Sb4\n1.0\n-4.262159 4.262159 3.744571\n4.262159 -4.262159 3.744571\n4.262159 4.262159 -3.744571\nTl Zn Sb\n2 4 4\ndirect\n0.247485 0.247485 0.000000 Tl\n0.747485 0.747485 0.000000 Tl\n0.506749 0.723877 0.500000 Zn\n0.723877 0.223877 0.217129 Zn\n0.223877 0.006749 0.500000 Zn\n0.006749 0.506749 0.782871 Zn\n0.855997 0.663049 0.500000 Sb\n0.355997 0.855997 0.192948 Sb\n0.663049 0.163049 0.807052 Sb\n0.163049 0.355997 0.500000 Sb\n",
"nsites": 10,
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"elements": [
"Tl",
"Zn",
"Sb"
],
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"density": 7.063618008668419,
"density_atomic": 0.03675180258422524,
"volume": 272.0954972775197,
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"formula_full": "Tl2 Zn4 Sb4",
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"formula_anonymous": "AB2C2",
"energy": -27.11041696,
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"spacegroup": 108
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{
"id": "mp-585354",
"created_at": "2022-09-04T14:48:08.263088Z",
"structure_string": "Li2 Cr4 P6 O20\n1.0\n8.657838 0.000000 0.000000\n0.000000 4.744090 0.000000\n0.000000 2.011973 9.277278\nLi Cr P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.935820 0.958314 0.330518 Cr\n0.564180 0.958314 0.330518 Cr\n0.435820 0.041686 0.669482 Cr\n0.064180 0.041686 0.669482 Cr\n0.750000 0.674916 0.824620 P\n0.250000 0.469122 0.865598 P\n0.250000 0.580205 0.450105 P\n0.750000 0.419795 0.549895 P\n0.750000 0.530878 0.134402 P\n0.250000 0.325084 0.175380 P\n0.898284 0.847027 0.815788 O\n0.601716 0.847027 0.815788 O\n0.250000 0.772652 0.764096 O\n0.397216 0.745623 0.465707 O\n0.102784 0.745623 0.465707 O\n0.750000 0.722129 0.448503 O\n0.750000 0.440292 0.973849 O\n0.897626 0.697963 0.143796 O\n0.602374 0.697963 0.143796 O\n0.750000 0.467516 0.714773 O\n0.250000 0.532484 0.285227 O\n0.397626 0.302037 0.856204 O\n0.102374 0.302037 0.856204 O\n0.250000 0.559708 0.026151 O\n0.250000 0.277871 0.551497 O\n0.897216 0.254377 0.534293 O\n0.602784 0.254377 0.534293 O\n0.750000 0.227348 0.235904 O\n0.398284 0.152973 0.184212 O\n0.101716 0.152973 0.184212 O\n",
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],
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"formula_full": "Li2 Cr4 P6 O20",
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"formula_anonymous": "AB2C3D10",
"energy": -255.9257374,
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{
"id": "mp-759608",
"created_at": "2022-09-04T14:48:08.265042Z",
"structure_string": "Li4 Fe8 P12 O48\n1.0\n8.779168 0.000000 0.000000\n0.008101 8.819961 0.000000\n0.026072 0.046504 12.274215\nLi Fe P O\n4 8 12 48\ndirect\n0.709150 0.727595 0.685894 Li\n0.215744 0.778116 0.180721 Li\n0.066101 0.090395 0.708587 Li\n0.061163 0.408810 0.288174 Li\n0.741423 0.044827 0.615653 Fe\n0.738789 0.466659 0.380853 Fe\n0.752310 0.533511 0.886584 Fe\n0.753615 0.960208 0.117903 Fe\n0.255687 0.034774 0.886911 Fe\n0.257686 0.456100 0.109940 Fe\n0.249153 0.537970 0.618283 Fe\n0.249610 0.966266 0.386809 Fe\n0.958968 0.751606 0.502290 P\n0.892560 0.895616 0.852262 P\n0.896889 0.608434 0.146630 P\n0.605075 0.396718 0.645983 P\n0.607544 0.107003 0.354212 P\n0.540204 0.248464 0.998509 P\n0.466547 0.747288 0.000964 P\n0.389760 0.893642 0.647561 P\n0.381792 0.603103 0.351756 P\n0.106055 0.107641 0.146751 P\n0.109477 0.390523 0.853683 P\n0.037023 0.250531 0.499498 P\n0.939361 0.346991 0.420834 O\n0.944049 0.145219 0.575234 O\n0.936435 0.412860 0.843140 O\n0.930876 0.094326 0.147171 O\n0.839477 0.562359 0.033993 O\n0.830426 0.940544 0.964037 O\n0.869366 0.644280 0.427617 O\n0.843679 0.838022 0.574765 O\n0.835223 0.734964 0.823015 O\n0.852812 0.772837 0.171419 O\n0.844326 0.010553 0.763012 O\n0.838845 0.494076 0.233914 O\n0.671560 0.512383 0.728379 O\n0.682466 0.999204 0.271424 O\n0.646732 0.273364 0.328834 O\n0.652021 0.233119 0.670394 O\n0.650821 0.340910 0.928138 O\n0.632376 0.141141 0.071344 O\n0.661669 0.445483 0.532544 O\n0.661597 0.063065 0.468342 O\n0.556301 0.589855 0.343681 O\n0.564119 0.910175 0.663488 O\n0.562598 0.641609 0.930970 O\n0.566087 0.842509 0.078408 O\n0.444775 0.349846 0.073356 O\n0.439439 0.155879 0.920831 O\n0.429702 0.406583 0.649189 O\n0.434003 0.087168 0.341170 O\n0.343771 0.931320 0.529799 O\n0.328919 0.566845 0.468187 O\n0.378593 0.855650 0.926020 O\n0.351898 0.661434 0.074685 O\n0.332356 0.767227 0.322064 O\n0.352373 0.725265 0.671576 O\n0.296593 0.998808 0.724021 O\n0.301991 0.491906 0.272817 O\n0.180380 0.501364 0.771058 O\n0.170124 0.990832 0.229796 O\n0.144402 0.222491 0.825997 O\n0.146681 0.273504 0.174581 O\n0.131377 0.352738 0.574651 O\n0.146968 0.160239 0.426745 O\n0.167803 0.431057 0.966781 O\n0.169616 0.060892 0.035545 O\n0.073655 0.597290 0.153162 O\n0.068549 0.902401 0.855784 O\n0.060050 0.657631 0.580023 O\n0.057669 0.855981 0.431624 O\n",
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"density": 2.820248657163014,
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"volume": 950.4160262400917,
"volume_molar": 7.9493598480245655,
"formula_full": "Li4 Fe8 P12 O48",
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"spacegroup": 1
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{
"id": "mp-695259",
"created_at": "2022-09-04T14:48:08.267282Z",
"structure_string": "Ba6 Li2 Ti10 Sb6 O42\n1.0\n9.189259 0.000000 0.000000\n4.589421 7.972149 0.000000\n0.025714 0.014896 11.775443\nBa Li Ti Sb O\n6 2 10 6 42\ndirect\n0.601437 0.399856 0.752205 Ba\n0.993430 0.402656 0.245390 Ba\n0.998643 0.595328 0.755294 Ba\n0.402394 0.999199 0.747001 Ba\n0.597319 0.997703 0.252478 Ba\n0.400677 0.599526 0.248227 Ba\n0.993290 0.001919 0.258748 Li\n0.006634 0.998152 0.755418 Li\n0.260836 0.747545 0.593754 Ti\n0.664357 0.670582 0.998343 Ti\n0.996019 0.261584 0.586820 Ti\n0.993773 0.260433 0.903101 Ti\n0.251782 0.008486 0.412575 Ti\n0.998955 0.738524 0.092948 Ti\n0.265137 0.738325 0.906120 Ti\n0.741348 0.010533 0.592714 Ti\n0.744994 0.262679 0.096394 Ti\n0.742085 0.263962 0.411289 Ti\n0.663367 0.672311 0.498708 Sb\n0.246408 0.997130 0.084813 Sb\n0.999264 0.751463 0.417218 Sb\n0.332502 0.336434 0.501495 Sb\n0.334632 0.330554 0.000831 Sb\n0.754598 0.996729 0.916785 Sb\n0.209140 0.791879 0.749067 O\n0.208242 0.995757 0.917455 O\n0.486459 0.680732 0.900024 O\n0.489930 0.681166 0.606034 O\n0.477351 0.830265 0.396997 O\n0.491654 0.829382 0.099400 O\n0.794180 0.196607 0.929473 O\n0.785266 0.213867 0.568801 O\n0.690271 0.481861 0.100807 O\n0.679709 0.490500 0.396336 O\n0.825873 0.477730 0.897082 O\n0.833353 0.491474 0.599050 O\n0.007085 0.198952 0.070410 O\n0.001802 0.210422 0.429016 O\n0.684894 0.825886 0.893954 O\n0.674113 0.845741 0.593201 O\n0.996475 0.207651 0.746118 O\n0.839140 0.676026 0.092431 O\n0.825583 0.685110 0.388572 O\n0.212799 0.993037 0.569293 O\n0.201994 0.998128 0.250767 O\n0.167386 0.317040 0.602819 O\n0.165882 0.316707 0.901108 O\n0.005521 0.788926 0.250285 O\n0.322906 0.165728 0.400241 O\n0.320857 0.166761 0.108354 O\n0.995225 0.798542 0.927483 O\n0.993943 0.792766 0.583408 O\n0.164458 0.507734 0.393807 O\n0.175359 0.513212 0.104006 O\n0.315169 0.519732 0.599783 O\n0.314754 0.512815 0.896970 O\n0.212786 0.793600 0.069931 O\n0.198777 0.788658 0.429104 O\n0.510729 0.165452 0.894006 O\n0.512392 0.175019 0.605453 O\n0.518828 0.313108 0.100641 O\n0.516308 0.315490 0.397943 O\n0.793418 0.007655 0.749553 O\n0.796194 0.992044 0.083418 O\n0.804506 0.994214 0.426697 O\n0.795405 0.211014 0.252031 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
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"Li",
"Ti",
"Sb",
"O"
],
"chemical_system": "Ba-Li-O-Sb-Ti",
"density": 5.233990687897723,
"density_atomic": 0.07650869275373672,
"volume": 862.6470747897667,
"volume_molar": 7.871185016039731,
"formula_full": "Ba6 Li2 Ti10 Sb6 O42",
"formula_reduced": "Ba3LiTi5(SbO7)3",
"formula_anonymous": "AB3C3D5E21",
"energy": -523.4179563600001,
"energy_per_atom": -7.930575096363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.56395636,
"band_gap": 2.3328,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.561000Z",
"spacegroup": 1
},
{
"id": "mp-973455",
"created_at": "2022-09-04T14:48:08.269273Z",
"structure_string": "Li2 Mg4\n1.0\n1.709939 5.470209 0.000000\n-1.709939 5.470209 0.000000\n0.000000 2.337415 6.741216\nLi Mg\n2 4\ndirect\n0.169228 0.169228 0.435524 Li\n0.830772 0.830772 0.564476 Li\n0.487465 0.487465 0.737241 Mg\n0.170319 0.170319 0.894632 Mg\n0.829681 0.829681 0.105368 Mg\n0.512535 0.512535 0.262759 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.4629119866582043,
"density_atomic": 0.047577155620194676,
"volume": 126.1109438297995,
"volume_molar": 12.657630918658436,
"formula_full": "Li2 Mg4",
"formula_reduced": "LiMg2",
"formula_anonymous": "AB2",
"energy": -10.45740269,
"energy_per_atom": -1.7429004483333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.45740269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.277000Z",
"spacegroup": 12
},
{
"id": "mp-972752",
"created_at": "2022-09-04T14:48:08.269782Z",
"structure_string": "Si3 As1\n1.0\n0.000000 3.188738 3.188738\n3.188738 0.000000 3.188738\n3.188738 3.188738 0.000000\nSi As\n3 1\ndirect\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"As"
],
"chemical_system": "As-Si",
"density": 4.076110102688075,
"density_atomic": 0.06168413569486889,
"volume": 64.84649504998632,
"volume_molar": 9.762868024591521,
"formula_full": "Si3 As1",
"formula_reduced": "Si3As",
"formula_anonymous": "AB3",
"energy": -18.67262067,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.67262067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.330000Z",
"spacegroup": 225
}
]
}