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{
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"results": [
{
"id": "mp-558472",
"created_at": "2022-09-04T14:46:53.410371Z",
"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.550286 4.550286 3.427920\n4.550286 -4.550286 3.427920\n4.550286 4.550286 -3.427920\nSr Cu B O\n2 4 4 12\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.617114 0.117114 0.734227 Cu\n0.382886 0.882886 0.265773 Cu\n0.882886 0.617114 0.500000 Cu\n0.117114 0.382886 0.500000 Cu\n0.798334 0.298334 0.096668 B\n0.701666 0.798334 0.500000 B\n0.298334 0.201666 0.500000 B\n0.201666 0.701666 0.903332 B\n0.350874 0.669068 0.019942 O\n0.850874 0.830932 0.681806 O\n0.595147 0.904853 0.500000 O\n0.669068 0.649126 0.318194 O\n0.095147 0.595147 0.690293 O\n0.830932 0.149126 0.980058 O\n0.149126 0.169068 0.318194 O\n0.330932 0.350874 0.681806 O\n0.649126 0.330932 0.980058 O\n0.169068 0.850874 0.019942 O\n0.904853 0.404853 0.309707 O\n0.404853 0.095147 0.500000 O\n",
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"elements": [
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"chemical_system": "B-Cu-O-Sr",
"density": 3.8875958116386067,
"density_atomic": 0.07749159909578292,
"volume": 283.90174233992855,
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"formula_full": "Sr2 Cu4 B4 O12",
"formula_reduced": "SrCu2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -156.27777204,
"energy_per_atom": -7.103535092727273,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:43.913000Z",
"spacegroup": 140
},
{
"id": "mp-11287",
"created_at": "2022-09-04T14:46:53.419358Z",
"structure_string": "Ca1 Hg2\n1.0\n2.508666 -4.345137 0.000000\n2.508666 4.345137 0.000000\n0.000000 0.000000 3.618853\nCa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
"nsites": 3,
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"elements": [
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"Hg"
],
"chemical_system": "Ca-Hg",
"density": 9.287406058200974,
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"volume": 78.89459584926517,
"volume_molar": 15.837145380252888,
"formula_full": "Ca1 Hg2",
"formula_reduced": "CaHg2",
"formula_anonymous": "AB2",
"energy": -3.9537256099999993,
"energy_per_atom": -1.3179085366666665,
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"band_gap": 0.0,
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"total_magnetization": 1.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.121000Z",
"spacegroup": 191
},
{
"id": "mp-1522221",
"created_at": "2022-09-04T14:46:53.435293Z",
"structure_string": "K4 Sr4 Tb4 Sb4 O24\n1.0\n8.465310 0.000000 0.000000\n0.000000 8.467195 0.000000\n0.000000 0.000000 8.421936\nK Sr Tb Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.250000 0.250000 Sb\n0.986098 0.232364 0.255267 O\n0.013902 0.767636 0.255267 O\n0.013902 0.232364 0.744733 O\n0.986098 0.767636 0.744733 O\n0.243287 0.986017 0.244542 O\n0.243287 0.013983 0.755458 O\n0.756713 0.013983 0.244542 O\n0.756713 0.986017 0.755458 O\n0.245241 0.254645 0.985941 O\n0.754759 0.254645 0.014059 O\n0.245241 0.745355 0.014059 O\n0.754759 0.745355 0.985941 O\n0.513902 0.267636 0.244733 O\n0.486098 0.732364 0.244733 O\n0.486098 0.267636 0.755267 O\n0.513902 0.732364 0.755267 O\n0.256713 0.513983 0.255458 O\n0.256713 0.486017 0.744542 O\n0.743287 0.486017 0.255458 O\n0.743287 0.513983 0.744542 O\n0.254759 0.245355 0.514059 O\n0.745241 0.245355 0.485941 O\n0.254759 0.754645 0.485941 O\n0.745241 0.754645 0.514059 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Sr",
"Tb",
"Sb",
"O"
],
"chemical_system": "K-O-Sb-Sr-Tb",
"density": 5.538956800487203,
"density_atomic": 0.06626216570224899,
"volume": 603.6627323613476,
"volume_molar": 9.088354864615606,
"formula_full": "K4 Sr4 Tb4 Sb4 O24",
"formula_reduced": "KSrTbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -271.43137791000004,
"energy_per_atom": -6.785784447750001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:39.647000Z",
"spacegroup": 134
},
{
"id": "mp-1179668",
"created_at": "2022-09-04T14:46:53.461047Z",
"structure_string": "Ru1 I2 N6\n1.0\n4.889901 3.916265 -0.025801\n-0.016195 3.913474 3.917690\n4.868725 0.003525 3.892900\nRu I N\n1 2 6\ndirect\n0.031086 0.970086 0.036502 Ru\n0.868276 0.634000 0.868505 I\n0.367818 0.133050 0.368551 I\n0.195127 0.806417 0.726870 N\n0.194913 0.278397 0.725677 N\n0.202528 0.799495 0.210485 N\n0.723531 0.277812 0.197896 N\n0.723343 0.806213 0.197956 N\n0.693377 0.294528 0.667558 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ru",
"I",
"N"
],
"chemical_system": "I-N-Ru",
"density": 4.8632642916053666,
"density_atomic": 0.0600532843350719,
"volume": 149.86690735820227,
"volume_molar": 10.027995681966376,
"formula_full": "Ru1 I2 N6",
"formula_reduced": "Ru(IN3)2",
"formula_anonymous": "AB2C6",
"energy": -48.64388861,
"energy_per_atom": -5.404876512222222,
"energy_above_hull": null,
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"energy_uncorrected": -45.71988861,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.748000Z",
"spacegroup": 1
},
{
"id": "mp-1663957",
"created_at": "2022-09-04T14:46:53.609296Z",
"structure_string": "Li12 Mn4 P8 O32\n1.0\n-0.040770 -0.026964 4.790208\n0.165363 11.787773 -0.063258\n-10.226852 -0.143501 0.253452\nLi Mn P O\n12 4 8 32\ndirect\n0.099731 0.371264 0.935734 Li\n0.099745 0.871132 0.935784 Li\n0.900443 0.128836 0.064253 Li\n0.900320 0.628822 0.064154 Li\n0.512384 0.373853 0.772524 Li\n0.512330 0.873769 0.772601 Li\n0.487696 0.126190 0.227481 Li\n0.487670 0.626239 0.227438 Li\n0.500027 0.000012 0.499980 Li\n0.500013 0.499959 0.500034 Li\n0.500008 0.250001 0.499993 Li\n0.499988 0.750018 0.499994 Li\n0.974580 0.620535 0.723988 Mn\n0.024916 0.879626 0.276078 Mn\n0.974719 0.120380 0.723926 Mn\n0.025084 0.379467 0.276008 Mn\n0.392710 0.118553 0.901837 P\n0.392464 0.618576 0.901733 P\n0.607467 0.381485 0.098174 P\n0.607394 0.881433 0.098190 P\n0.928748 0.376666 0.586257 P\n0.928718 0.876715 0.586267 P\n0.071249 0.123282 0.413737 P\n0.071242 0.623289 0.413761 P\n0.686952 0.369494 0.953091 O\n0.686985 0.869471 0.953115 O\n0.313201 0.130514 0.046939 O\n0.313162 0.630548 0.046844 O\n0.717416 0.124237 0.882761 O\n0.717176 0.624302 0.882583 O\n0.282738 0.375749 0.117288 O\n0.282706 0.875714 0.117292 O\n0.244936 0.377845 0.584551 O\n0.244907 0.877859 0.584549 O\n0.755087 0.122119 0.415451 O\n0.755068 0.622130 0.415499 O\n0.198976 0.124951 0.555134 O\n0.198776 0.624958 0.555209 O\n0.801152 0.374990 0.444832 O\n0.801004 0.875039 0.444875 O\n0.263493 0.009607 0.837026 O\n0.263283 0.509601 0.836975 O\n0.249918 0.217634 0.824228 O\n0.249651 0.717718 0.824230 O\n0.750296 0.282379 0.175758 O\n0.750232 0.782339 0.175779 O\n0.736676 0.490432 0.162994 O\n0.736643 0.990355 0.163047 O\n0.784635 0.276477 0.657209 O\n0.784448 0.776576 0.657238 O\n0.788165 0.485035 0.656134 O\n0.788296 0.985132 0.656160 O\n0.211715 0.014866 0.343839 O\n0.211798 0.514900 0.343887 O\n0.215435 0.223443 0.342748 O\n0.215426 0.723478 0.342821 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0575095535096724,
"density_atomic": 0.09701726917430468,
"volume": 577.2168241448685,
"volume_molar": 6.207287435786723,
"formula_full": "Li12 Mn4 P8 O32",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -406.56407768,
"energy_per_atom": -7.260072815714286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -377.90807768,
"band_gap": 1.0275,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.605000Z",
"spacegroup": 2
},
{
"id": "mp-1176178",
"created_at": "2022-09-04T14:46:53.620891Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.016663 0.000000 0.000000\n1.482563 6.247841 0.000000\n1.113989 0.091152 15.454876\nLi Mn Co O\n9 2 5 16\ndirect\n0.926448 0.135676 0.811808 Li\n0.190637 0.621497 0.564358 Li\n0.439405 0.124463 0.313987 Li\n0.557493 0.878058 0.683878 Li\n0.821190 0.370516 0.437619 Li\n0.062848 0.873196 0.188821 Li\n0.691169 0.622089 0.062734 Li\n0.308572 0.374717 0.936903 Li\n0.876758 0.248762 0.623956 Li\n0.009181 0.000708 0.001038 Mn\n0.624793 0.746156 0.872039 Mn\n0.247735 0.489478 0.742679 Co\n0.502589 0.007536 0.504015 Co\n0.741001 0.501519 0.252881 Co\n0.121684 0.752655 0.375635 Co\n0.370799 0.254234 0.128506 Co\n0.449363 0.047250 0.906360 O\n0.698980 0.555736 0.663083 O\n0.954868 0.042514 0.410074 O\n0.081320 0.787231 0.779776 O\n0.356661 0.282245 0.524241 O\n0.573612 0.796001 0.286607 O\n0.185963 0.547735 0.161988 O\n0.873643 0.299110 0.036081 O\n0.397785 0.216091 0.722947 O\n0.671259 0.712656 0.465224 O\n0.868782 0.208417 0.217739 O\n0.058835 0.941517 0.584159 O\n0.293142 0.458972 0.341237 O\n0.562201 0.955364 0.094645 O\n0.182903 0.697446 0.966517 O\n0.798385 0.450456 0.838465 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.12160135853771,
"density_atomic": 0.1098569881157245,
"volume": 291.2877965149642,
"volume_molar": 5.481800350885475,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.47163441,
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"updated_at": "2021-11-28T01:37:40.931000Z",
"spacegroup": 1
},
{
"id": "mp-1275601",
"created_at": "2022-09-04T14:46:53.661280Z",
"structure_string": "Co10 Cu2 O16\n1.0\n-0.000576 4.169465 4.090997\n8.407189 -4.209411 4.130653\n4.192505 0.008397 -4.100015\nCo Cu O\n10 2 16\ndirect\n0.501513 0.503120 0.996912 Co\n0.001308 0.995348 0.004934 Co\n0.623483 0.121897 0.253073 Co\n0.123682 0.629662 0.245056 Co\n0.562498 0.812506 0.624999 Co\n0.562494 0.812498 0.125004 Co\n0.062502 0.312513 0.124989 Co\n0.062496 0.812493 0.625010 Co\n0.562504 0.312508 0.624990 Co\n0.062500 0.312516 0.624985 Co\n0.312707 0.061796 0.625606 Cu\n0.812385 0.563065 0.624531 Cu\n0.690741 0.920955 0.390663 O\n0.190833 0.428523 0.375555 O\n0.434269 0.704058 0.859317 O\n0.934172 0.196496 0.874419 O\n0.921157 0.700373 0.376943 O\n0.424558 0.191711 0.381835 O\n0.211549 0.923957 0.416474 O\n0.699791 0.436887 0.398055 O\n0.203831 0.924606 0.873083 O\n0.700432 0.433278 0.868179 O\n0.661104 0.923224 0.864910 O\n0.167792 0.435384 0.868680 O\n0.957215 0.189643 0.381304 O\n0.463857 0.701795 0.385064 O\n0.425179 0.188131 0.851899 O\n0.913448 0.701057 0.833531 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Co-Cu-O",
"density": 5.5988857045166185,
"density_atomic": 0.09708657416000482,
"volume": 288.40238974602426,
"volume_molar": 6.202856380610496,
"formula_full": "Co10 Cu2 O16",
"formula_reduced": "Co5CuO8",
"formula_anonymous": "AB5C8",
"energy": -192.25269596,
"energy_per_atom": -6.866167712857143,
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"updated_at": "2021-11-28T01:37:40.598000Z",
"spacegroup": 12
},
{
"id": "mp-972825",
"created_at": "2022-09-04T14:47:14.035584Z",
"structure_string": "Si1 H8\n1.0\n-2.779461 2.779461 3.831761\n2.779461 -2.779461 3.831761\n2.779461 2.779461 -3.831761\nSi H\n1 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.451113 0.451113 0.000000 H\n0.548887 0.548887 0.000000 H\n0.700967 0.200967 0.500000 H\n0.799033 0.299033 0.500000 H\n0.113518 0.331531 0.218012 H\n0.113518 0.895506 0.781988 H\n0.668469 0.886482 0.781988 H\n0.104494 0.886482 0.218012 H\n",
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"elements": [
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"H"
],
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"formula_full": "Si1 H8",
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"energy": -33.85259262,
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"spacegroup": 119
},
{
"id": "mp-976326",
"created_at": "2022-09-04T14:46:53.476002Z",
"structure_string": "Na1 In1 Ag2\n1.0\n0.000000 3.464438 3.464438\n3.464438 0.000000 3.464438\n3.464438 3.464438 0.000000\nNa In Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"volume": 83.16266082534175,
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"formula_full": "Na1 In1 Ag2",
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},
{
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"structure_string": "Li9 Sn9 P12 O48\n1.0\n8.634136 0.000000 0.000000\n-0.157327 9.229392 0.000000\n-0.178543 -0.603344 13.386319\nLi Sn P O\n9 9 12 48\ndirect\n0.142884 0.235859 0.840570 Li\n0.856569 0.102481 0.487964 Li\n0.384701 0.738015 0.840630 Li\n0.380738 0.405912 0.502841 Li\n0.359036 0.052424 0.173824 Li\n0.625195 0.925648 0.832060 Li\n0.623023 0.595545 0.493257 Li\n0.121843 0.575181 0.178407 Li\n0.876831 0.761035 0.158508 Li\n0.481855 0.344044 0.837660 Sn\n0.511469 0.993158 0.495757 Sn\n0.870623 0.449453 0.808545 Sn\n0.003877 0.827306 0.837356 Sn\n0.002422 0.500832 0.495804 Sn\n0.008077 0.166005 0.171874 Sn\n0.624552 0.283030 0.122815 Sn\n0.124621 0.881550 0.525923 Sn\n0.498815 0.671409 0.167439 Sn\n0.827603 0.136177 0.937036 P\n0.302839 0.016176 0.732515 P\n0.699816 0.662563 0.958099 P\n0.702009 0.311411 0.596774 P\n0.198790 0.531887 0.715946 P\n0.184406 0.188932 0.397079 P\n0.800671 0.803583 0.615426 P\n0.812238 0.486210 0.278015 P\n0.308610 0.672412 0.379846 P\n0.280523 0.355785 0.063964 P\n0.693432 0.983276 0.267611 P\n0.189772 0.851563 0.061666 P\n0.128005 0.980776 0.758938 O\n0.653371 0.143581 0.917038 O\n0.927375 0.246113 0.881964 O\n0.259535 0.334490 0.951368 O\n0.325645 0.177613 0.762955 O\n0.677394 0.496745 0.943742 O\n0.665659 0.150032 0.564991 O\n0.702139 0.318845 0.712723 O\n0.114777 0.400500 0.757955 O\n0.702765 0.019384 0.381465 O\n0.073115 0.083566 0.448389 O\n0.368124 0.546356 0.750555 O\n0.873933 0.697074 0.932257 O\n0.354033 0.180083 0.433071 O\n0.875378 0.335938 0.561071 O\n0.585472 0.750789 0.901321 O\n0.189286 0.828891 0.944267 O\n0.589184 0.414361 0.552284 O\n0.187927 0.515710 0.597800 O\n0.581397 0.083557 0.213555 O\n0.116292 0.675581 0.750119 O\n0.177015 0.152772 0.280426 O\n0.131643 0.347546 0.416093 O\n0.149836 0.014351 0.091314 O\n0.879524 0.980856 0.911105 O\n0.879390 0.657546 0.580495 O\n0.812305 0.819255 0.732567 O\n0.851209 0.320200 0.251585 O\n0.417555 0.917998 0.779776 O\n0.817075 0.511846 0.394888 O\n0.421585 0.580963 0.434381 O\n0.853920 0.162867 0.054088 O\n0.375291 0.233462 0.108776 O\n0.133992 0.639937 0.405059 O\n0.630251 0.795662 0.577246 O\n0.119130 0.355130 0.118992 O\n0.636623 0.506613 0.245137 O\n0.883504 0.934463 0.570846 O\n0.314900 0.003654 0.614293 O\n0.919175 0.588392 0.227750 O\n0.317677 0.641372 0.263077 O\n0.336859 0.839559 0.399524 O\n0.365039 0.506092 0.087672 O\n0.636311 0.822024 0.253478 O\n0.684561 0.700034 0.074885 O\n0.081534 0.747138 0.109470 O\n0.363466 0.836932 0.100702 O\n0.861993 0.994492 0.223336 O\n",
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"elements": [
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],
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"density_atomic": 0.0731208877103796,
"volume": 1066.726655575433,
"volume_molar": 8.235869323486275,
"formula_full": "Li9 Sn9 P12 O48",
"formula_reduced": "Li3Sn3(PO4)4",
"formula_anonymous": "A3B3C4D16",
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"updated_at": "2021-11-28T01:37:42.239000Z",
"spacegroup": 1
},
{
"id": "mp-1100370",
"created_at": "2022-09-04T14:46:53.484854Z",
"structure_string": "Ca9 Sn3 S15\n1.0\n-4.510200 7.811896 0.000000\n-9.020401 0.000000 0.000000\n-4.510200 2.603965 10.570240\nCa Sn S\n9 3 15\ndirect\n0.504994 0.993865 0.996147 Ca\n0.993865 0.504994 0.996147 Ca\n0.504994 0.504994 0.996147 Ca\n0.301208 0.733418 0.664166 Ca\n0.733418 0.301208 0.664166 Ca\n0.301208 0.301208 0.664166 Ca\n0.701652 0.271060 0.325636 Ca\n0.271060 0.701652 0.325636 Ca\n0.701652 0.701652 0.325636 Ca\n0.007925 0.007925 0.976224 Sn\n0.222814 0.222814 0.331559 Sn\n0.788389 0.788389 0.634834 Sn\n0.084669 0.084669 0.745993 S\n0.298051 0.298051 0.105847 S\n0.865158 0.865158 0.404526 S\n0.388422 0.388422 0.834735 S\n0.500484 0.500484 0.498547 S\n0.616235 0.616235 0.151294 S\n0.836006 0.269114 0.058873 S\n0.269114 0.836006 0.058873 S\n0.836006 0.836006 0.058873 S\n0.342368 0.908645 0.406618 S\n0.908645 0.342368 0.406618 S\n0.342368 0.342368 0.406618 S\n0.616486 0.038323 0.728706 S\n0.038323 0.616486 0.728706 S\n0.616486 0.616486 0.728706 S\n",
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"formula_full": "Ca9 Sn3 S15",
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},
{
"id": "mp-1226178",
"created_at": "2022-09-04T14:46:53.486506Z",
"structure_string": "Cr12 B1 P3\n1.0\n4.462446 0.000000 0.000000\n-2.166048 -6.326402 0.000000\n-2.191666 0.182559 -6.380707\nCr B P\n12 1 3\ndirect\n0.063495 0.029926 0.603371 Cr\n0.396965 0.947959 0.396701 Cr\n0.985294 0.384839 0.056616 Cr\n0.547579 0.618067 0.939087 Cr\n0.672839 0.014996 0.816697 Cr\n0.833378 0.976522 0.171436 Cr\n0.334857 0.173966 0.021593 Cr\n0.142275 0.815533 0.961694 Cr\n0.652500 0.676607 0.620019 Cr\n0.354932 0.332943 0.385299 Cr\n0.033527 0.404081 0.677588 Cr\n0.979483 0.628372 0.344134 Cr\n0.220681 0.750702 0.667480 B\n0.788544 0.248788 0.340678 P\n0.537174 0.329798 0.750677 P\n0.456478 0.666900 0.246930 P\n",
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],
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"formula_full": "Cr12 B1 P3",
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]
}