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{
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{
"id": "mp-770043",
"created_at": "2022-09-04T14:45:52.872972Z",
"structure_string": "Li4 Ti2 Cr3 Co3 O16\n1.0\n5.750110 0.000000 0.000000\n2.859018 5.022032 0.000000\n0.158188 0.075851 9.380799\nLi Ti Cr Co O\n4 2 3 3 16\ndirect\n0.665530 0.666051 0.889601 Li\n0.997797 0.994222 0.993431 Li\n0.998842 0.997772 0.496752 Li\n0.330200 0.334065 0.394927 Li\n0.674451 0.667884 0.499420 Ti\n0.338710 0.335690 0.997441 Ti\n0.348567 0.820036 0.222179 Cr\n0.829573 0.342047 0.213125 Cr\n0.173673 0.172915 0.723197 Cr\n0.828814 0.829959 0.213220 Co\n0.171282 0.657884 0.713017 Co\n0.657889 0.171131 0.713027 Co\n0.332681 0.834765 0.598202 O\n0.508172 0.526756 0.343973 O\n0.657985 0.681675 0.103821 O\n0.006391 0.988251 0.304850 O\n0.999649 0.999369 0.801751 O\n0.834556 0.332317 0.597611 O\n0.522324 0.961515 0.339378 O\n0.958105 0.529438 0.339764 O\n0.170092 0.162001 0.094389 O\n0.832783 0.833839 0.600954 O\n0.039291 0.480164 0.839424 O\n0.480288 0.039591 0.839381 O\n0.332654 0.333142 0.608400 O\n0.166302 0.665668 0.098099 O\n0.477983 0.477753 0.832741 O\n0.665117 0.164400 0.095763 O\n",
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"volume": 270.89155056452,
"volume_molar": 5.826239457836418,
"formula_full": "Li4 Ti2 Cr3 Co3 O16",
"formula_reduced": "Li4Ti2Cr3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
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"updated_at": "2021-11-28T01:37:09.821000Z",
"spacegroup": 1
},
{
"id": "mp-1519174",
"created_at": "2022-09-04T14:45:53.983451Z",
"structure_string": "Eu2 Nb1 W1 O6\n1.0\n-0.000000 -4.117722 -4.117722\n4.117722 -0.000000 -4.117722\n4.117722 -4.117722 -0.000000\nEu Nb W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.756374 0.243626 0.243626 O\n0.243626 0.756374 0.756374 O\n0.756374 0.243626 0.756374 O\n0.243626 0.756374 0.243626 O\n0.756374 0.756374 0.243626 O\n0.243626 0.243626 0.756374 O\n",
"nsites": 10,
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"O"
],
"chemical_system": "Eu-Nb-O-W",
"density": 8.046841681083743,
"density_atomic": 0.07161416559714281,
"volume": 139.63717815625807,
"volume_molar": 8.409147421861833,
"formula_full": "Eu2 Nb1 W1 O6",
"formula_reduced": "Eu2NbWO6",
"formula_anonymous": "ABC2D6",
"energy": -101.46220691,
"energy_per_atom": -10.146220691,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:14.584000Z",
"spacegroup": 225
},
{
"id": "mp-1188741",
"created_at": "2022-09-04T14:45:53.991175Z",
"structure_string": "Zr6 Co4 Si6\n1.0\n1.932793 -5.037920 0.000000\n1.932793 5.037920 0.000000\n0.000000 0.000000 12.961694\nZr Co Si\n6 4 6\ndirect\n0.924640 0.075360 0.383592 Zr\n0.075360 0.924640 0.616408 Zr\n0.924640 0.075360 0.116408 Zr\n0.075360 0.924640 0.883592 Zr\n0.635909 0.364091 0.250000 Zr\n0.364091 0.635909 0.750000 Zr\n0.780311 0.219689 0.919714 Co\n0.219689 0.780311 0.080286 Co\n0.780311 0.219689 0.580286 Co\n0.219689 0.780311 0.419714 Co\n0.611148 0.388852 0.458165 Si\n0.388852 0.611148 0.541835 Si\n0.611148 0.388852 0.041835 Si\n0.388852 0.611148 0.958165 Si\n0.334123 0.665877 0.250000 Si\n0.665877 0.334123 0.750000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Si"
],
"chemical_system": "Co-Si-Zr",
"density": 6.259944684701478,
"density_atomic": 0.06338574683576585,
"volume": 252.42267857877297,
"volume_molar": 9.500780633860048,
"formula_full": "Zr6 Co4 Si6",
"formula_reduced": "Zr3Co2Si3",
"formula_anonymous": "A2B3C3",
"energy": -125.83167118,
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"energy_uncorrected": -126.25767118,
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"updated_at": "2021-11-28T01:37:11.064000Z",
"spacegroup": 63
},
{
"id": "mp-3807",
"created_at": "2022-09-04T14:45:53.992553Z",
"structure_string": "Al4 Cd2 Se8\n1.0\n0.000000 5.485243 5.485243\n5.485243 0.000000 5.485243\n5.485243 5.485243 0.000000\nAl Cd Se\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.360983 0.360983 0.917051 Se\n0.889017 0.332949 0.889017 Se\n0.360983 0.917051 0.360983 Se\n0.889017 0.889017 0.332949 Se\n0.332949 0.889017 0.889017 Se\n0.889017 0.889017 0.889017 Se\n0.917051 0.360983 0.360983 Se\n0.360983 0.360983 0.360983 Se\n",
"nsites": 14,
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"elements": [
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"Cd",
"Se"
],
"chemical_system": "Al-Cd-Se",
"density": 4.851782976515487,
"density_atomic": 0.042414116445772726,
"volume": 330.07878445138124,
"volume_molar": 14.198435013256553,
"formula_full": "Al4 Cd2 Se8",
"formula_reduced": "Al2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -59.281807150000006,
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"updated_at": "2021-11-28T01:37:10.471000Z",
"spacegroup": 227
},
{
"id": "mp-12532",
"created_at": "2022-09-04T14:45:52.888573Z",
"structure_string": "K1 Ag2 P1 S4\n1.0\n-3.314813 3.314813 4.285615\n3.314813 -3.314813 4.285615\n3.314813 3.314813 -4.285615\nK Ag P S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 P\n0.318588 0.955219 0.000000 S\n0.955219 0.318588 0.000000 S\n0.681412 0.681412 0.636631 S\n0.044781 0.044781 0.363369 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"K",
"Ag",
"P",
"S"
],
"chemical_system": "Ag-K-P-S",
"density": 3.6503124457238347,
"density_atomic": 0.042471614993417284,
"volume": 188.3610971996221,
"volume_molar": 14.179213013052076,
"formula_full": "K1 Ag2 P1 S4",
"formula_reduced": "KAg2PS4",
"formula_anonymous": "ABC2D4",
"energy": -34.55466543,
"energy_per_atom": -4.31933317875,
"energy_above_hull": null,
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"energy_uncorrected": -32.54266543,
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"total_magnetization": 5.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.131000Z",
"spacegroup": 121
},
{
"id": "mp-1199645",
"created_at": "2022-09-04T14:45:54.000376Z",
"structure_string": "Mn8 As8 O36\n1.0\n14.334515 0.000000 0.000000\n0.000000 6.684028 0.000000\n0.000000 5.919530 7.572956\nMn As O\n8 8 36\ndirect\n0.389044 0.164801 0.092758 Mn\n0.110956 0.164801 0.592758 Mn\n0.610956 0.835199 0.907242 Mn\n0.889044 0.835199 0.407242 Mn\n0.747373 0.318906 0.135433 Mn\n0.752627 0.318906 0.635433 Mn\n0.252627 0.681094 0.864567 Mn\n0.247373 0.681094 0.364567 Mn\n0.578324 0.400790 0.840538 As\n0.921676 0.400790 0.340538 As\n0.421676 0.599210 0.159462 As\n0.078324 0.599210 0.659462 As\n0.685776 0.894560 0.546702 As\n0.814224 0.894560 0.046702 As\n0.314224 0.105440 0.453298 As\n0.185776 0.105440 0.953298 As\n0.626508 0.464209 0.974231 O\n0.873492 0.464209 0.474231 O\n0.373492 0.535791 0.025769 O\n0.126508 0.535791 0.525769 O\n0.466270 0.309857 0.872811 O\n0.033730 0.309857 0.372811 O\n0.533730 0.690143 0.127189 O\n0.966270 0.690143 0.627189 O\n0.652149 0.198079 0.838742 O\n0.847851 0.198079 0.338742 O\n0.347851 0.801921 0.161258 O\n0.152149 0.801921 0.661258 O\n0.582656 0.703017 0.626128 O\n0.917344 0.703017 0.126128 O\n0.417344 0.296983 0.373872 O\n0.082656 0.296983 0.873872 O\n0.706032 0.967678 0.688396 O\n0.793968 0.967678 0.188396 O\n0.293968 0.032322 0.311604 O\n0.206032 0.032322 0.811604 O\n0.658095 0.136563 0.335850 O\n0.841905 0.136563 0.835850 O\n0.341905 0.863437 0.664150 O\n0.158095 0.863437 0.164150 O\n0.774190 0.699136 0.568958 O\n0.725810 0.699136 0.068958 O\n0.225810 0.300864 0.431042 O\n0.274190 0.300864 0.931042 O\n0.826607 0.473472 0.958995 O\n0.673393 0.473472 0.458995 O\n0.173393 0.526528 0.041005 O\n0.326607 0.526528 0.541005 O\n0.485439 0.033737 0.231255 O\n0.014561 0.033737 0.731255 O\n0.514561 0.966263 0.768745 O\n0.985439 0.966263 0.268745 O\n",
"nsites": 52,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Mn-O",
"density": 3.6956946660669954,
"density_atomic": 0.07166657441621885,
"volume": 725.582329329695,
"volume_molar": 8.402997923446346,
"formula_full": "Mn8 As8 O36",
"formula_reduced": "Mn2As2O9",
"formula_anonymous": "A2B2C9",
"energy": -366.12346411,
"energy_per_atom": -7.04083584826923,
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"energy_uncorrected": -328.04746411,
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"updated_at": "2021-11-28T01:37:14.094000Z",
"spacegroup": 14
},
{
"id": "mp-1225328",
"created_at": "2022-09-04T14:45:54.041267Z",
"structure_string": "Dy4 Pd2 Pt2\n1.0\n4.577455 0.000000 0.000000\n0.000000 5.556743 0.000000\n0.000000 0.000000 6.969935\nDy Pd Pt\n4 2 2\ndirect\n0.000000 0.106985 0.681984 Dy\n0.000000 0.893015 0.181984 Dy\n0.500000 0.385827 0.318432 Dy\n0.500000 0.614173 0.818432 Dy\n0.000000 0.594932 0.544124 Pd\n0.000000 0.405068 0.044124 Pd\n0.500000 0.898908 0.455460 Pt\n0.500000 0.101092 0.955460 Pt\n",
"nsites": 8,
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"elements": [
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"Pd",
"Pt"
],
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"density": 11.736262609490657,
"density_atomic": 0.045124963578909154,
"volume": 177.28546164941616,
"volume_molar": 13.345475059429573,
"formula_full": "Dy4 Pd2 Pt2",
"formula_reduced": "Dy2PdPt",
"formula_anonymous": "ABC2",
"energy": -49.85270955,
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"updated_at": "2021-11-28T01:37:12.617000Z",
"spacegroup": 26
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{
"id": "mp-779015",
"created_at": "2022-09-04T14:45:43.564641Z",
"structure_string": "Sm4 H4 I4 Cl4 O52\n1.0\n7.268025 0.000000 0.000000\n0.000000 11.111260 0.000000\n0.000000 1.388042 13.192970\nSm H I Cl O\n4 4 4 4 52\ndirect\n0.141114 0.020461 0.180313 Sm\n0.641114 0.979539 0.319687 Sm\n0.858886 0.979539 0.819687 Sm\n0.358886 0.020461 0.680313 Sm\n0.184386 0.713166 0.489244 H\n0.684386 0.286834 0.010756 H\n0.815614 0.286834 0.510756 H\n0.315614 0.713166 0.989244 H\n0.133261 0.927443 0.439637 I\n0.633261 0.072557 0.060363 I\n0.866739 0.072557 0.560363 I\n0.366739 0.927443 0.939637 I\n0.266250 0.450356 0.385842 Cl\n0.766250 0.549644 0.114158 Cl\n0.733750 0.549644 0.614158 Cl\n0.233750 0.450356 0.885842 Cl\n0.304961 0.918421 0.542662 O\n0.804961 0.081579 0.957338 O\n0.695039 0.081579 0.457338 O\n0.195039 0.918421 0.042662 O\n0.077164 0.097799 0.463544 O\n0.577164 0.902201 0.036456 O\n0.922836 0.902201 0.536456 O\n0.422836 0.097799 0.963544 O\n0.966436 0.943036 0.328776 O\n0.466436 0.056964 0.171224 O\n0.033564 0.056964 0.671224 O\n0.533564 0.943036 0.828776 O\n0.134630 0.759236 0.427088 O\n0.634630 0.240764 0.072912 O\n0.865370 0.240764 0.572912 O\n0.365370 0.759236 0.927088 O\n0.111066 0.222535 0.085724 O\n0.611066 0.777465 0.414276 O\n0.888934 0.777465 0.914276 O\n0.388934 0.222535 0.585724 O\n0.225086 0.711059 0.197380 O\n0.725086 0.288941 0.302620 O\n0.774914 0.288941 0.802620 O\n0.274914 0.711059 0.697380 O\n0.809512 0.025154 0.160978 O\n0.309512 0.974846 0.339022 O\n0.190488 0.974846 0.839022 O\n0.690488 0.025154 0.660978 O\n0.101916 0.236162 0.181187 O\n0.601916 0.763838 0.318813 O\n0.898084 0.763838 0.818813 O\n0.398084 0.236162 0.681187 O\n0.233147 0.645217 0.632085 O\n0.733147 0.354783 0.867915 O\n0.766853 0.354783 0.367915 O\n0.266853 0.645217 0.132085 O\n0.326354 0.348103 0.334719 O\n0.826354 0.651897 0.165281 O\n0.673646 0.651897 0.665281 O\n0.173646 0.348103 0.834719 O\n0.214617 0.405775 0.491750 O\n0.714617 0.594225 0.008250 O\n0.785383 0.594225 0.508250 O\n0.285383 0.405775 0.991750 O\n0.097331 0.503314 0.340423 O\n0.597331 0.496686 0.159577 O\n0.902669 0.496686 0.659577 O\n0.402669 0.503314 0.840423 O\n0.408503 0.541208 0.385317 O\n0.908503 0.458792 0.114683 O\n0.591497 0.458792 0.614683 O\n0.091497 0.541208 0.885317 O\n",
"nsites": 68,
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"elements": [
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"I",
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],
"chemical_system": "Cl-H-I-O-Sm",
"density": 3.252537312834377,
"density_atomic": 0.06382438155399144,
"volume": 1065.4235629761058,
"volume_molar": 9.435486272445344,
"formula_full": "Sm4 H4 I4 Cl4 O52",
"formula_reduced": "SmHIClO13",
"formula_anonymous": "ABCDE13",
"energy": -374.2569373,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:19.508000Z",
"spacegroup": 14
},
{
"id": "mp-767601",
"created_at": "2022-09-04T14:45:52.995791Z",
"structure_string": "Li12 Mn4 O10 F4\n1.0\n5.871095 0.000000 0.000000\n-2.771367 5.189309 0.000000\n-0.615445 -1.394056 9.796463\nLi Mn O F\n12 4 10 4\ndirect\n0.790442 0.868702 0.908090 Li\n0.528774 0.866505 0.392618 Li\n0.092309 0.893189 0.420510 Li\n0.320337 0.877915 0.901788 Li\n0.669133 0.584995 0.108907 Li\n0.918524 0.580172 0.604751 Li\n0.081476 0.419828 0.395249 Li\n0.330867 0.415005 0.891093 Li\n0.679663 0.122085 0.098212 Li\n0.907691 0.106811 0.579490 Li\n0.471226 0.133495 0.607382 Li\n0.209558 0.131298 0.091910 Li\n0.204348 0.620253 0.119086 Mn\n0.440763 0.606503 0.622845 Mn\n0.559237 0.393497 0.377155 Mn\n0.795652 0.379747 0.880914 Mn\n0.496079 0.754127 0.022052 O\n0.263321 0.748816 0.525940 O\n0.748449 0.735700 0.485911 O\n0.369118 0.499859 0.251041 O\n0.018346 0.751152 0.008848 O\n0.981654 0.248848 0.991152 O\n0.630882 0.500141 0.748959 O\n0.251551 0.264300 0.514089 O\n0.736679 0.251184 0.474060 O\n0.503921 0.245873 0.977948 O\n0.898764 0.509467 0.238373 F\n0.101236 0.490533 0.761627 F\n0.365358 0.030082 0.258911 F\n0.634642 0.969918 0.741089 F\n",
"nsites": 30,
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"elements": [
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"Mn",
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.9989245303798935,
"density_atomic": 0.10051324930015751,
"volume": 298.4681144911807,
"volume_molar": 5.9913899927922865,
"formula_full": "Li12 Mn4 O10 F4",
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{
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{
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{
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}