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{
"id": "mp-1103848",
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"structure_string": "Y1 Mo6 Se8\n1.0\n4.829051 -4.765288 0.000000\n4.829051 4.765288 0.000000\n0.126684 0.000000 6.783189\nY Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.765962 0.577314 0.440899 Mo\n0.440899 0.765962 0.577314 Mo\n0.577314 0.440899 0.765962 Mo\n0.234038 0.422686 0.559101 Mo\n0.559101 0.234038 0.422686 Mo\n0.422686 0.559101 0.234038 Mo\n0.763092 0.763092 0.763092 Se\n0.236908 0.236908 0.236908 Se\n0.244402 0.628188 0.877621 Se\n0.877621 0.244402 0.628188 Se\n0.628188 0.877621 0.244402 Se\n0.755598 0.371812 0.122379 Se\n0.122379 0.755598 0.371812 Se\n0.371812 0.122379 0.755598 Se\n",
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{
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"structure_string": "Eu4 Ge2 S8\n1.0\n6.859463 0.000000 0.000000\n0.000000 6.705270 0.000000\n0.000000 2.455696 7.664454\nEu Ge S\n4 2 8\ndirect\n0.737893 0.281187 0.053193 Eu\n0.237893 0.718813 0.946807 Eu\n0.721780 0.243986 0.563747 Eu\n0.221780 0.756014 0.436253 Eu\n0.766108 0.736442 0.194595 Ge\n0.266108 0.263558 0.805405 Ge\n0.817211 0.919791 0.914507 S\n0.317211 0.080209 0.085493 S\n0.806456 0.931280 0.375777 S\n0.306456 0.068720 0.624223 S\n0.500894 0.531332 0.249665 S\n0.000894 0.468668 0.750335 S\n0.500258 0.509699 0.738686 S\n0.000258 0.490301 0.261314 S\n",
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"formula_full": "Eu4 Ge2 S8",
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},
{
"id": "mp-1103851",
"created_at": "2022-09-04T14:48:06.939169Z",
"structure_string": "Ce6 Pd8\n1.0\n4.360979 -6.777967 0.000000\n4.360979 6.777967 0.000000\n-6.173545 0.000000 5.181343\nCe Pd\n6 8\ndirect\n0.974942 0.595462 0.719351 Ce\n0.719351 0.974942 0.595462 Ce\n0.595462 0.719351 0.974942 Ce\n0.025058 0.404538 0.280649 Ce\n0.280649 0.025058 0.404538 Ce\n0.404538 0.280649 0.025058 Ce\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.940385 0.776527 0.447353 Pd\n0.447353 0.940385 0.776527 Pd\n0.776527 0.447353 0.940385 Pd\n0.059615 0.223473 0.552647 Pd\n0.552647 0.059615 0.223473 Pd\n0.223473 0.552647 0.059615 Pd\n",
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"elements": [
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"density": 9.172929285879185,
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"formula_full": "Ce6 Pd8",
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"energy": -87.27340359,
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"spacegroup": 148
},
{
"id": "mp-1103852",
"created_at": "2022-09-04T14:40:41.060768Z",
"structure_string": "Co2 Rh4 S8\n1.0\n-4.842373 -4.842373 0.000000\n-4.842373 0.000000 -4.842373\n0.000000 -4.842373 -4.842373\nCo Rh S\n2 4 8\ndirect\n0.375000 0.375000 0.375000 Co\n0.625000 0.625000 0.625000 Co\n0.000000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.247269 0.247269 0.758194 S\n0.247269 0.758194 0.247269 S\n0.758194 0.247269 0.247269 S\n0.247269 0.247269 0.247269 S\n0.752731 0.752731 0.241806 S\n0.752731 0.241806 0.752731 S\n0.241806 0.752731 0.752731 S\n0.752731 0.752731 0.752731 S\n",
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"elements": [
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"density": 5.7474018768076185,
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"volume": 227.09350524751153,
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"formula_full": "Co2 Rh4 S8",
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"formula_anonymous": "AB2C4",
"energy": -86.77673338,
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},
{
"id": "mp-1103853",
"created_at": "2022-09-04T14:45:22.776725Z",
"structure_string": "Tb1 Mo6 S8\n1.0\n4.629343 -4.576592 0.000000\n4.629343 4.576592 0.000000\n0.104902 0.000000 6.508841\nTb Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.776239 0.579800 0.439454 Mo\n0.439454 0.776239 0.579800 Mo\n0.579800 0.439454 0.776239 Mo\n0.223761 0.420200 0.560546 Mo\n0.560546 0.223761 0.420200 Mo\n0.420200 0.560546 0.223761 Mo\n0.760984 0.760984 0.760984 S\n0.239016 0.239016 0.239016 S\n0.248514 0.631264 0.871909 S\n0.871909 0.248514 0.631264 S\n0.631264 0.871909 0.248514 S\n0.751486 0.368736 0.128091 S\n0.128091 0.751486 0.368736 S\n0.368736 0.128091 0.751486 S\n",
"nsites": 15,
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"elements": [
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"density": 5.967122294432192,
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"volume": 275.8006055189348,
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"formula_full": "Tb1 Mo6 S8",
"formula_reduced": "Tb(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -120.31360737,
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{
"id": "mp-1103857",
"created_at": "2022-09-04T14:48:22.862733Z",
"structure_string": "U2 Mn8 P4\n1.0\n7.024329 0.000000 0.000000\n0.000000 7.024329 0.000000\n0.000000 0.000000 3.618675\nU Mn P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.582803 0.154647 0.500000 Mn\n0.417197 0.845353 0.500000 Mn\n0.082803 0.345353 0.000000 Mn\n0.917197 0.654647 0.000000 Mn\n0.154647 0.582803 0.500000 Mn\n0.845353 0.417197 0.500000 Mn\n0.345353 0.082803 0.000000 Mn\n0.654647 0.917197 0.000000 Mn\n0.717924 0.717924 0.500000 P\n0.282076 0.282076 0.500000 P\n0.217924 0.782076 0.000000 P\n0.782076 0.217924 0.000000 P\n",
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"elements": [
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],
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"density": 9.667105359357809,
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"formula_full": "U2 Mn8 P4",
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"formula_anonymous": "AB2C4",
"energy": -125.66648024,
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"updated_at": "2021-11-28T01:39:04.173000Z",
"spacegroup": 136
},
{
"id": "mp-1103859",
"created_at": "2022-09-04T14:46:21.837137Z",
"structure_string": "Tl1 Mo6 S8\n1.0\n4.752399 -4.668937 0.000000\n4.752399 4.668937 0.000000\n0.165458 0.000000 6.660097\nTl Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.770684 0.587182 0.436733 Mo\n0.436733 0.770684 0.587182 Mo\n0.587182 0.436733 0.770684 Mo\n0.229316 0.412818 0.563267 Mo\n0.563267 0.229316 0.412818 Mo\n0.412818 0.563267 0.229316 Mo\n0.752899 0.752899 0.752899 S\n0.247101 0.247101 0.247101 S\n0.267335 0.606893 0.875811 S\n0.875811 0.267335 0.606893 S\n0.606893 0.875811 0.267335 S\n0.732665 0.393107 0.124189 S\n0.124189 0.732665 0.393107 S\n0.393107 0.124189 0.732665 S\n",
"nsites": 15,
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"elements": [
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"density": 5.823647591597032,
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"volume": 295.5571429761719,
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"formula_full": "Tl1 Mo6 S8",
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"formula_anonymous": "AB6C8",
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"updated_at": "2021-11-28T01:37:30.668000Z",
"spacegroup": 148
},
{
"id": "mp-1103860",
"created_at": "2022-09-04T14:47:59.895366Z",
"structure_string": "Ca2 Co1 As2 O10\n1.0\n-0.259519 -0.147725 5.106297\n6.093251 0.294785 -2.006788\n-2.488736 6.664863 -0.867133\nCa Co As O\n2 1 2 10\ndirect\n0.357261 0.733988 0.267269 Ca\n0.642739 0.266012 0.732731 Ca\n0.000000 0.000000 0.000000 Co\n0.329589 0.686288 0.765483 As\n0.670411 0.313712 0.234517 As\n0.033968 0.662790 0.866723 O\n0.966032 0.337210 0.133277 O\n0.608745 0.818871 0.989097 O\n0.391255 0.181129 0.010903 O\n0.363873 0.852769 0.610414 O\n0.636127 0.147231 0.389586 O\n0.308715 0.414012 0.657265 O\n0.691285 0.585988 0.342735 O\n0.908493 0.030440 0.776157 O\n0.091507 0.969560 0.223843 O\n",
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"elements": [
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"volume": 206.19336205460098,
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"formula_full": "Ca2 Co1 As2 O10",
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{
"id": "mp-1103861",
"created_at": "2022-09-04T14:42:28.157099Z",
"structure_string": "Rh1 N7 Cl1 O6\n1.0\n-3.718546 3.718546 5.305204\n3.718546 -3.718546 5.305204\n3.718546 3.718546 -5.305204\nRh N Cl O\n1 7 1 6\ndirect\n0.817759 0.817759 0.000000 Rh\n0.657887 0.657887 0.000000 N\n0.705644 0.064407 0.018887 N\n0.045521 0.686757 0.981113 N\n0.686757 0.705644 0.641236 N\n0.064407 0.045521 0.358764 N\n0.619503 0.119503 0.500000 N\n0.119503 0.619503 0.500000 N\n0.060337 0.060337 0.000000 Cl\n0.738104 0.238104 0.500000 O\n0.238104 0.738104 0.500000 O\n0.495117 0.931029 0.303258 O\n0.627770 0.191859 0.696742 O\n0.191859 0.495117 0.564088 O\n0.931029 0.627770 0.435912 O\n",
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"density": 1.8810661490009875,
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"volume": 293.43262330317447,
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"formula_full": "Rh1 N7 Cl1 O6",
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"energy": -82.57800250000001,
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"spacegroup": 79
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{
"id": "mp-1103862",
"created_at": "2022-09-04T14:40:04.194092Z",
"structure_string": "Ba3 Sr1 Nb2 O9\n1.0\n-3.024768 -5.238954 -0.000028\n-3.024705 5.238918 0.000008\n-0.000031 -0.000029 -7.699331\nBa Sr Nb O\n3 1 2 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333348 0.666674 0.700177 Ba\n0.666652 0.333326 0.299823 Ba\n0.000000 0.000000 0.500000 Sr\n0.333331 0.666665 0.168400 Nb\n0.666669 0.333335 0.831600 Nb\n0.645699 0.822845 0.300689 O\n0.177163 0.822853 0.300693 O\n0.177160 0.354303 0.300693 O\n0.354301 0.177155 0.699311 O\n0.822837 0.177147 0.699307 O\n0.822840 0.645697 0.699307 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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{
"id": "mp-1103863",
"created_at": "2022-09-04T14:43:10.265906Z",
"structure_string": "Ho6 Pt8\n1.0\n4.258096 -6.597875 0.000000\n4.258096 6.597875 0.000000\n-5.965240 0.000000 5.106784\nHo Pt\n6 8\ndirect\n0.973511 0.596199 0.719350 Ho\n0.719350 0.973511 0.596199 Ho\n0.596199 0.719350 0.973511 Ho\n0.026489 0.403801 0.280650 Ho\n0.280650 0.026489 0.403801 Ho\n0.403801 0.280650 0.026489 Ho\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.938719 0.774339 0.447145 Pt\n0.447145 0.938719 0.774339 Pt\n0.774339 0.447145 0.938719 Pt\n0.061281 0.225661 0.552855 Pt\n0.552855 0.061281 0.225661 Pt\n0.225661 0.552855 0.061281 Pt\n",
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{
"id": "mp-1103865",
"created_at": "2022-09-04T14:40:54.633986Z",
"structure_string": "Ba2 Fe4 P4 O16\n1.0\n-2.474799 -4.284033 0.006640\n7.414653 -4.278137 0.002320\n-2.474823 1.416031 7.966971\nBa Fe P O\n2 4 4 16\ndirect\n0.000270 0.999462 0.999553 Ba\n0.499709 0.500531 0.000425 Ba\n0.000290 0.832126 0.489517 Fe\n0.499294 0.667906 0.510350 Fe\n0.500187 0.325753 0.489947 Fe\n0.001250 0.174150 0.510316 Fe\n0.998518 0.426183 0.275574 P\n0.500043 0.923955 0.275439 P\n0.999901 0.576071 0.724447 P\n0.501566 0.073776 0.724502 P\n0.998111 0.360805 0.083772 O\n0.500234 0.861350 0.083596 O\n0.999592 0.638886 0.916301 O\n0.502042 0.138800 0.916294 O\n0.156998 0.594373 0.339536 O\n0.660375 0.092592 0.340437 O\n0.140389 0.294484 0.340473 O\n0.638769 0.792069 0.339712 O\n0.698862 0.454020 0.341363 O\n0.200008 0.952245 0.340249 O\n0.837903 0.408078 0.659658 O\n0.344086 0.905160 0.660192 O\n0.862176 0.708188 0.659888 O\n0.358253 0.205182 0.660100 O\n0.299873 0.547195 0.659729 O\n0.801300 0.046657 0.658629 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"P",
"O"
],
"chemical_system": "Ba-Fe-O-P",
"density": 4.320099295323818,
"density_atomic": 0.07704834414692167,
"volume": 337.45047071253356,
"volume_molar": 7.816054746765902,
"formula_full": "Ba2 Fe4 P4 O16",
"formula_reduced": "BaFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -207.07079937,
"energy_per_atom": -7.96426151423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.05479937,
"band_gap": 2.1328,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9979615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.989000Z",
"spacegroup": 148
}
]
}