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{
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{
"id": "mp-1046467",
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"structure_string": "Sr2 Ca2 P4 W2 O16\n1.0\n6.126690 0.000000 0.000000\n-0.548531 6.711454 0.000000\n-2.696282 -3.092700 8.716338\nSr Ca P W O\n2 2 4 2 16\ndirect\n0.315672 0.800210 0.074296 Sr\n0.684328 0.199790 0.925704 Sr\n0.020496 0.420687 0.676651 Ca\n0.979504 0.579313 0.323349 Ca\n0.373939 0.395567 0.218741 P\n0.626061 0.604433 0.781259 P\n0.865673 0.017214 0.275599 P\n0.134327 0.982786 0.724401 P\n0.643471 0.848287 0.530347 W\n0.356529 0.151713 0.469653 W\n0.871134 0.606339 0.887652 O\n0.571631 0.440905 0.155997 O\n0.608835 0.810308 0.740398 O\n0.914996 0.095805 0.716781 O\n0.428369 0.559095 0.844003 O\n0.044090 0.750609 0.606501 O\n0.955910 0.249391 0.393499 O\n0.259669 0.991936 0.886620 O\n0.391165 0.189692 0.259602 O\n0.740331 0.008064 0.113380 O\n0.128866 0.393661 0.112348 O\n0.390399 0.579376 0.370400 O\n0.609601 0.420624 0.629600 O\n0.710394 0.876002 0.325765 O\n0.085004 0.904195 0.283219 O\n0.289606 0.123998 0.674235 O\n",
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{
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"structure_string": "Sc2 Zn2 Pt2\n1.0\n2.146764 -4.630157 0.000000\n2.146764 4.630157 0.000000\n0.000000 0.000000 5.302078\nSc Zn Pt\n2 2 2\ndirect\n0.709468 0.290532 0.250000 Sc\n0.290532 0.709468 0.750000 Sc\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.400613 0.599387 0.250000 Pt\n0.599387 0.400613 0.750000 Pt\n",
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"updated_at": "2021-11-28T01:34:48.569000Z",
"spacegroup": 63
},
{
"id": "mp-581396",
"created_at": "2022-09-04T14:39:48.387818Z",
"structure_string": "Rb12 U10 V4 O46\n1.0\n3.592313 12.608648 0.000000\n-3.592313 12.608648 0.000000\n0.000000 3.789022 14.336361\nRb U V O\n12 10 4 46\ndirect\n0.787680 0.285724 0.451568 Rb\n0.623058 0.116784 0.613616 Rb\n0.932401 0.486482 0.326622 Rb\n0.067599 0.513518 0.673378 Rb\n0.714276 0.212320 0.048432 Rb\n0.376942 0.883216 0.386384 Rb\n0.883216 0.376942 0.886384 Rb\n0.116784 0.623058 0.113616 Rb\n0.486482 0.932401 0.826622 Rb\n0.513518 0.067599 0.173378 Rb\n0.285724 0.787680 0.951568 Rb\n0.212320 0.714276 0.548432 Rb\n0.813687 0.893496 0.883502 U\n0.527481 0.638258 0.671846 U\n0.106504 0.186313 0.616498 U\n0.186313 0.106504 0.116498 U\n0.361742 0.472519 0.828154 U\n0.472519 0.361742 0.328154 U\n0.083908 0.916092 0.250000 U\n0.916092 0.083908 0.750000 U\n0.638258 0.527481 0.171846 U\n0.893496 0.813687 0.383502 U\n0.329671 0.234615 0.429973 V\n0.670329 0.765385 0.570027 V\n0.234615 0.329671 0.929973 V\n0.765385 0.670329 0.070027 V\n0.155243 0.177542 0.727355 O\n0.802812 0.065662 0.316883 O\n0.460152 0.323979 0.219000 O\n0.686247 0.159256 0.819562 O\n0.247330 0.236193 0.542546 O\n0.510060 0.489940 0.250000 O\n0.159256 0.686247 0.319562 O\n0.752670 0.763807 0.457454 O\n0.069353 0.885042 0.138697 O\n0.323979 0.460152 0.719000 O\n0.855244 0.659199 0.142576 O\n0.114958 0.930647 0.361303 O\n0.763807 0.752670 0.957454 O\n0.659199 0.855244 0.642576 O\n0.798623 0.940353 0.998649 O\n0.514958 0.610717 0.557924 O\n0.844757 0.822458 0.272645 O\n0.236193 0.247330 0.042546 O\n0.340801 0.144756 0.357424 O\n0.832564 0.526445 0.610560 O\n0.676021 0.539848 0.281000 O\n0.125319 0.550222 0.918511 O\n0.934338 0.197188 0.183117 O\n0.313753 0.840744 0.180438 O\n0.144756 0.340801 0.857424 O\n0.885042 0.069353 0.638697 O\n0.526445 0.832564 0.110560 O\n0.550222 0.125319 0.418511 O\n0.489940 0.510060 0.750000 O\n0.065662 0.802812 0.816883 O\n0.197188 0.934338 0.683117 O\n0.930647 0.114958 0.861303 O\n0.167436 0.473555 0.389440 O\n0.389283 0.485042 0.942076 O\n0.473555 0.167436 0.889440 O\n0.201377 0.059647 0.001351 O\n0.059647 0.201377 0.501351 O\n0.449778 0.874681 0.581489 O\n0.485042 0.389283 0.442076 O\n0.822458 0.844757 0.772645 O\n0.610717 0.514958 0.057924 O\n0.940353 0.798623 0.498649 O\n0.840744 0.313753 0.680438 O\n0.539848 0.676021 0.781000 O\n0.874681 0.449778 0.081489 O\n0.177542 0.155243 0.227355 O\n",
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"density_atomic": 0.055439701335395365,
"volume": 1298.7082950613183,
"volume_molar": 10.862505776442879,
"formula_full": "Rb12 U10 V4 O46",
"formula_reduced": "Rb6U5V2O23",
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"updated_at": "2021-11-28T01:34:23.327000Z",
"spacegroup": 15
},
{
"id": "mp-1071051",
"created_at": "2022-09-04T14:39:48.462313Z",
"structure_string": "Nd1 Mg1 Cu4\n1.0\n0.000000 3.649311 3.649311\n3.649311 0.000000 3.649311\n3.649311 3.649311 0.000000\nNd Mg Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Mg\n0.622830 0.622830 0.131509 Cu\n0.622830 0.131509 0.622830 Cu\n0.131509 0.622830 0.622830 Cu\n0.622830 0.622830 0.622830 Cu\n",
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"formula_full": "Nd1 Mg1 Cu4",
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},
{
"id": "mp-1222417",
"created_at": "2022-09-04T14:39:48.476597Z",
"structure_string": "Lu4 Al4 Co4\n1.0\n-2.589551 -4.571939 0.000000\n-5.253565 0.042987 0.000000\n0.000000 0.000000 -8.330753\nLu Al Co\n4 4 4\ndirect\n0.333361 0.333403 0.546961 Lu\n0.670401 0.670436 0.425172 Lu\n0.670401 0.670436 0.074828 Lu\n0.333361 0.333403 0.953039 Lu\n0.995801 0.995694 0.478778 Al\n0.995801 0.995694 0.021222 Al\n0.834106 0.340237 0.750000 Al\n0.340199 0.834107 0.750000 Al\n0.833314 0.833345 0.750000 Co\n0.175229 0.643053 0.250000 Co\n0.643064 0.175241 0.250000 Co\n0.174962 0.174953 0.250000 Co\n",
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"elements": [
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"density": 8.619972051323053,
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"formula_full": "Lu4 Al4 Co4",
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{
"id": "mp-1200863",
"created_at": "2022-09-04T14:39:48.483607Z",
"structure_string": "Fe4 P8 N4 O28\n1.0\n-7.512729 0.000000 2.026405\n-0.084300 0.000000 -8.420849\n0.000000 -10.025462 0.000000\nFe P N O\n4 8 4 28\ndirect\n0.761249 0.739621 0.084819 Fe\n0.238751 0.760379 0.584819 Fe\n0.238751 0.260379 0.915181 Fe\n0.761249 0.239621 0.415181 Fe\n0.574053 0.320144 0.134549 P\n0.425947 0.179856 0.634549 P\n0.425947 0.679856 0.865451 P\n0.574053 0.820144 0.365451 P\n0.869029 0.164677 0.105745 P\n0.130971 0.335323 0.605745 P\n0.130971 0.835323 0.894255 P\n0.869029 0.664677 0.394255 P\n0.799075 0.979223 0.695313 N\n0.200925 0.520777 0.195313 N\n0.200925 0.020777 0.304687 N\n0.799075 0.479223 0.804687 N\n0.689859 0.212489 0.058593 O\n0.310141 0.287511 0.558593 O\n0.310141 0.787511 0.941407 O\n0.689859 0.712489 0.441407 O\n0.613189 0.736661 0.920461 O\n0.386811 0.763339 0.420461 O\n0.386811 0.263339 0.079539 O\n0.613189 0.236661 0.579539 O\n0.902316 0.709691 0.246970 O\n0.097684 0.790309 0.746970 O\n0.097684 0.290309 0.753030 O\n0.902316 0.209691 0.253030 O\n0.838085 0.982871 0.078031 O\n0.161915 0.517129 0.578031 O\n0.161915 0.017129 0.921969 O\n0.838085 0.482871 0.421969 O\n0.978429 0.733517 0.977225 O\n0.021571 0.766483 0.477225 O\n0.021571 0.266483 0.022775 O\n0.978429 0.233517 0.522775 O\n0.576116 0.784284 0.215350 O\n0.423884 0.715716 0.715350 O\n0.423884 0.215716 0.784650 O\n0.576116 0.284284 0.284650 O\n0.660282 0.498758 0.101735 O\n0.339718 0.001242 0.601735 O\n0.339718 0.501242 0.898265 O\n0.660282 0.998758 0.398265 O\n",
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{
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"structure_string": "Ca1 Mg6 Ti1 O8\n1.0\n8.722811 -0.000000 0.000000\n-0.000000 4.370992 0.000000\n0.000000 0.000000 4.370992\nCa Mg Ti O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.258235 0.000000 0.500000 Mg\n0.741765 0.000000 0.500000 Mg\n0.258235 0.500000 -0.000000 Mg\n0.741765 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Ti\n0.265150 0.000000 0.000000 O\n0.734850 -0.000000 -0.000000 O\n0.256147 0.500000 0.500000 O\n0.743853 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ca1 Mg6 Ti1 O8",
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"updated_at": "2021-11-28T01:34:23.783000Z",
"spacegroup": 123
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{
"id": "mp-15223",
"created_at": "2022-09-04T14:39:48.507761Z",
"structure_string": "Cs4 Nb2 Cu2 Se8\n1.0\n0.000000 7.482295 13.038079\n2.914306 0.000000 13.038079\n2.914306 7.482295 0.000000\nCs Nb Cu Se\n4 2 2 8\ndirect\n0.572232 0.572232 0.927768 Cs\n0.927768 0.927768 0.572232 Cs\n0.677768 0.677768 0.322232 Cs\n0.322232 0.322232 0.677768 Cs\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.214363 0.892268 0.598808 Se\n0.294561 0.598808 0.892268 Se\n0.598808 0.294561 0.214363 Se\n0.892268 0.214363 0.294561 Se\n0.651192 0.955439 0.035637 Se\n0.357732 0.035637 0.955439 Se\n0.955439 0.651192 0.357732 Se\n0.035637 0.357732 0.651192 Se\n",
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"formula_full": "Cs4 Nb2 Cu2 Se8",
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{
"id": "mp-1210617",
"created_at": "2022-09-04T14:39:48.513388Z",
"structure_string": "Mg4 Tl4 Cl12\n1.0\n7.071392 0.000000 0.000000\n0.000000 7.160817 0.000000\n0.000000 0.000000 10.105265\nMg Tl Cl\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.016998 0.448831 0.250000 Tl\n0.983002 0.551169 0.750000 Tl\n0.516998 0.051169 0.750000 Tl\n0.483002 0.948831 0.250000 Tl\n0.282120 0.217881 0.025370 Cl\n0.717880 0.782119 0.974630 Cl\n0.782120 0.282119 0.974630 Cl\n0.717880 0.782119 0.525370 Cl\n0.217880 0.717881 0.025370 Cl\n0.282120 0.217881 0.474630 Cl\n0.217880 0.717881 0.474630 Cl\n0.782120 0.282119 0.525370 Cl\n0.550896 0.500867 0.250000 Cl\n0.449104 0.499133 0.750000 Cl\n0.050896 0.999133 0.750000 Cl\n0.949104 0.000867 0.250000 Cl\n",
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{
"id": "mp-1235750",
"created_at": "2022-09-04T14:39:48.668522Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.305717 -0.287766 0.076745\n-2.257970 7.267541 -0.033892\n-0.534807 -1.996906 4.741654\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.495993 0.984470 0.977481 Li\n0.008905 0.005837 0.997857 Mn\n0.007152 0.502677 0.996107 V\n0.347322 0.245986 0.637905 P\n0.668472 0.760781 0.354247 P\n0.944405 0.323278 0.317150 H\n0.051842 0.680094 0.672720 H\n0.113898 0.734984 0.879250 O\n0.152092 0.360032 0.682942 O\n0.363036 0.613410 0.242629 O\n0.314876 0.131772 0.317612 O\n0.281325 0.092832 0.783384 O\n0.734876 0.913321 0.207891 O\n0.702005 0.875541 0.674739 O\n0.652260 0.395109 0.749716 O\n0.862520 0.645784 0.310943 O\n0.899020 0.271130 0.109926 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1062467709346064,
"density_atomic": 0.09442611696574549,
"volume": 180.03493679790952,
"volume_molar": 6.3776219477336165,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
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"energy_per_atom": -7.439680097058823,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -116.23656165,
"band_gap": 0.2468000000000001,
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"updated_at": "2021-11-28T01:34:43.956000Z",
"spacegroup": 1
},
{
"id": "mp-1225033",
"created_at": "2022-09-04T14:39:48.396002Z",
"structure_string": "Fe4 Mo12 Pt4 N4\n1.0\n6.781049 0.000000 0.000000\n0.000000 6.781049 0.000000\n0.000000 0.000000 6.781049\nFe Mo Pt N\n4 12 4 4\ndirect\n0.184306 0.815694 0.315694 Fe\n0.315694 0.184306 0.815694 Fe\n0.815694 0.315694 0.184306 Fe\n0.684306 0.684306 0.684306 Fe\n0.803776 0.958203 0.371059 Mo\n0.696224 0.041797 0.871059 Mo\n0.196224 0.458203 0.128941 Mo\n0.303776 0.541797 0.628941 Mo\n0.958203 0.371059 0.803776 Mo\n0.041797 0.871059 0.696224 Mo\n0.458203 0.128941 0.196224 Mo\n0.541797 0.628941 0.303776 Mo\n0.371059 0.803776 0.958203 Mo\n0.871059 0.696224 0.041797 Mo\n0.128941 0.196224 0.458203 Mo\n0.628941 0.303776 0.541797 Mo\n0.562523 0.437477 0.937477 Pt\n0.437477 0.937477 0.562523 Pt\n0.937477 0.562523 0.437477 Pt\n0.062523 0.062523 0.062523 Pt\n0.874504 0.125496 0.625496 N\n0.625496 0.874504 0.125496 N\n0.125496 0.625496 0.874504 N\n0.374504 0.374504 0.374504 N\n",
"nsites": 24,
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"elements": [
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"Mo",
"Pt",
"N"
],
"chemical_system": "Fe-Mo-N-Pt",
"density": 11.774749340003808,
"density_atomic": 0.07696984179129196,
"volume": 311.8104369381107,
"volume_molar": 7.824026423660025,
"formula_full": "Fe4 Mo12 Pt4 N4",
"formula_reduced": "FeMo3PtN",
"formula_anonymous": "ABCD3",
"energy": -230.0280822,
"energy_per_atom": -9.584503425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -228.5840822,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.371000Z",
"spacegroup": 198
},
{
"id": "mp-19484",
"created_at": "2022-09-04T14:39:47.474899Z",
"structure_string": "Ba4 Ca4 V8 O28\n1.0\n5.871943 0.000000 0.000000\n0.000000 7.615046 0.000000\n0.000000 0.000000 15.713467\nBa Ca V O\n4 4 8 28\ndirect\n0.250000 0.362867 0.785257 Ba\n0.750000 0.637133 0.214743 Ba\n0.750000 0.862867 0.714743 Ba\n0.250000 0.137133 0.285257 Ba\n0.250000 0.112931 0.553344 Ca\n0.250000 0.387069 0.053344 Ca\n0.750000 0.612931 0.946656 Ca\n0.750000 0.887069 0.446656 Ca\n0.750000 0.161776 0.142102 V\n0.250000 0.800404 0.060555 V\n0.750000 0.338224 0.642102 V\n0.250000 0.661776 0.357898 V\n0.750000 0.300404 0.439445 V\n0.250000 0.699596 0.560555 V\n0.750000 0.199596 0.939445 V\n0.250000 0.838224 0.857898 V\n0.250000 0.919350 0.150223 O\n0.750000 0.080650 0.849777 O\n0.750000 0.419350 0.349777 O\n0.250000 0.580650 0.650223 O\n0.981489 0.344309 0.940336 O\n0.481489 0.655691 0.059664 O\n0.018511 0.844309 0.559664 O\n0.518511 0.155691 0.440336 O\n0.018511 0.655691 0.059664 O\n0.518511 0.344309 0.940336 O\n0.981489 0.155691 0.440336 O\n0.481489 0.844309 0.559664 O\n0.250000 0.936574 0.965210 O\n0.750000 0.063426 0.034790 O\n0.750000 0.436574 0.534790 O\n0.250000 0.563426 0.465210 O\n0.486098 0.795215 0.346364 O\n0.986098 0.204785 0.653636 O\n0.513902 0.295215 0.153636 O\n0.013902 0.704785 0.846364 O\n0.513902 0.204785 0.653636 O\n0.013902 0.795215 0.346364 O\n0.486098 0.704785 0.846364 O\n0.986098 0.295215 0.153636 O\n0.250000 0.510941 0.278977 O\n0.750000 0.489059 0.721023 O\n0.750000 0.010941 0.221023 O\n0.250000 0.989059 0.778977 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Ca",
"V",
"O"
],
"chemical_system": "Ba-Ca-O-V",
"density": 3.698916914506586,
"density_atomic": 0.06262190808574644,
"volume": 702.6295005216389,
"volume_molar": 9.616667623340462,
"formula_full": "Ba4 Ca4 V8 O28",
"formula_reduced": "BaCaV2O7",
"formula_anonymous": "ABC2D7",
"energy": -355.18204776999994,
"energy_per_atom": -8.0723192675,
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"updated_at": "2021-11-28T01:34:26.153000Z",
"spacegroup": 62
}
]
}