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{
"id": "mp-1097445",
"created_at": "2022-09-04T14:42:28.375022Z",
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{
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"spacegroup": 187
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{
"id": "mp-1201565",
"created_at": "2022-09-04T14:42:28.302901Z",
"structure_string": "Ce4 B16 Ru16\n1.0\n-3.757956 3.757956 7.591259\n3.757956 -3.757956 7.591259\n3.757956 3.757956 -7.591259\nCe B Ru\n4 16 16\ndirect\n0.250000 0.250000 0.000000 Ce\n0.750000 0.750000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.226128 0.914311 0.976167 B\n0.726128 0.749962 0.311817 B\n0.164311 0.976128 0.476167 B\n0.664311 0.188145 0.188183 B\n0.523872 0.335689 0.523833 B\n0.023872 0.500038 0.188183 B\n0.585689 0.273872 0.023833 B\n0.085689 0.061855 0.311817 B\n0.438145 0.414311 0.688183 B\n0.938145 0.249962 0.023833 B\n0.999962 0.476128 0.811817 B\n0.499962 0.688145 0.523833 B\n0.311855 0.835689 0.811817 B\n0.811855 0.000038 0.476167 B\n0.750038 0.773872 0.688183 B\n0.250038 0.561855 0.976167 B\n0.540737 0.074293 0.237735 Ru\n0.040737 0.803002 0.466445 Ru\n0.324293 0.290737 0.737735 Ru\n0.824293 0.086558 0.033555 Ru\n0.209263 0.175707 0.262265 Ru\n0.709263 0.446998 0.033555 Ru\n0.425707 0.959263 0.762265 Ru\n0.925707 0.163442 0.466445 Ru\n0.336558 0.574293 0.533555 Ru\n0.836558 0.303002 0.762265 Ru\n0.053002 0.790737 0.966445 Ru\n0.553002 0.586558 0.262265 Ru\n0.413442 0.675707 0.966445 Ru\n0.913442 0.946998 0.737735 Ru\n0.696998 0.459263 0.533555 Ru\n0.196998 0.663442 0.237735 Ru\n",
"nsites": 36,
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"elements": [
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"B",
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"chemical_system": "B-Ce-Ru",
"density": 9.102134669971607,
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"volume": 428.8221224922254,
"volume_molar": 7.173408840694842,
"formula_full": "Ce4 B16 Ru16",
"formula_reduced": "Ce(BRu)4",
"formula_anonymous": "AB4C4",
"energy": -298.09489961,
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"updated_at": "2021-11-28T01:35:52.137000Z",
"spacegroup": 142
},
{
"id": "mp-1189152",
"created_at": "2022-09-04T14:42:28.307747Z",
"structure_string": "Al2 C2 N2 O10\n1.0\n3.349854 -6.138318 0.000000\n3.349854 6.138318 0.000000\n0.000000 0.000000 6.085471\nAl C N O\n2 2 2 10\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.203269 0.796731 0.750000 C\n0.796731 0.203269 0.250000 C\n0.645568 0.354432 0.750000 N\n0.354432 0.645568 0.250000 N\n0.308729 0.691271 0.750000 O\n0.691271 0.308729 0.250000 O\n0.156259 0.843741 0.937482 O\n0.843741 0.156259 0.062518 O\n0.156259 0.843741 0.562518 O\n0.843741 0.156259 0.437482 O\n0.821405 0.865826 0.750000 O\n0.865826 0.821405 0.250000 O\n0.178595 0.134174 0.250000 O\n0.134174 0.178595 0.750000 O\n",
"nsites": 16,
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"elements": [
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"N",
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],
"chemical_system": "Al-C-N-O",
"density": 1.7648915196226909,
"density_atomic": 0.06393232919953906,
"volume": 250.26461886070868,
"volume_molar": 9.419554762668366,
"formula_full": "Al2 C2 N2 O10",
"formula_reduced": "AlCNO5",
"formula_anonymous": "ABCD5",
"energy": -104.0506532,
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"updated_at": "2021-11-28T01:35:49.661000Z",
"spacegroup": 63
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{
"id": "mp-1080606",
"created_at": "2022-09-04T14:42:28.314863Z",
"structure_string": "La2 Si4 Pt4\n1.0\n4.330983 0.000000 0.000000\n0.000000 4.330983 0.000000\n0.000000 0.000000 9.884295\nLa Si Pt\n2 4 4\ndirect\n0.000000 0.500000 0.255400 La\n0.500000 0.000000 0.744600 La\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.870323 Si\n0.500000 0.000000 0.129677 Si\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.619652 Pt\n0.500000 0.000000 0.380348 Pt\n",
"nsites": 10,
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"elements": [
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"Si",
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"density": 10.483293748935928,
"density_atomic": 0.053936323914634585,
"volume": 185.40381090537562,
"volume_molar": 11.16527846712595,
"formula_full": "La2 Si4 Pt4",
"formula_reduced": "La(SiPt)2",
"formula_anonymous": "AB2C2",
"energy": -66.80431695,
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"updated_at": "2021-11-28T01:35:48.774000Z",
"spacegroup": 129
},
{
"id": "mp-1047601",
"created_at": "2022-09-04T14:42:28.319451Z",
"structure_string": "Zn4 Cu8 O16\n1.0\n3.120578 0.000000 0.000000\n0.000000 9.276302 0.000000\n0.000000 0.000000 9.920453\nZn Cu O\n4 8 16\ndirect\n0.830009 0.750000 0.345601 Zn\n0.830009 0.250000 0.154399 Zn\n0.169991 0.750000 0.845601 Zn\n0.169991 0.250000 0.654399 Zn\n0.329458 0.568820 0.114485 Cu\n0.329458 0.068820 0.385515 Cu\n0.670542 0.068820 0.885515 Cu\n0.329458 0.431180 0.385515 Cu\n0.670542 0.431180 0.885515 Cu\n0.329458 0.931180 0.114485 Cu\n0.670542 0.931180 0.614485 Cu\n0.670542 0.568820 0.614485 Cu\n0.630202 0.883809 0.957830 O\n0.369798 0.116191 0.042170 O\n0.980612 0.000000 0.250000 O\n0.369798 0.883809 0.457830 O\n0.369798 0.616191 0.457830 O\n0.319732 0.250000 0.298332 O\n0.630202 0.116191 0.542170 O\n0.680268 0.250000 0.798332 O\n0.980612 0.500000 0.250000 O\n0.019388 0.000000 0.750000 O\n0.630202 0.616191 0.957830 O\n0.680268 0.750000 0.701668 O\n0.319732 0.750000 0.201668 O\n0.019388 0.500000 0.750000 O\n0.630202 0.383809 0.542170 O\n0.369798 0.383809 0.042170 O\n",
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"volume": 287.1715586932015,
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"formula_full": "Zn4 Cu8 O16",
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"formula_anonymous": "AB2C4",
"energy": -147.40727869,
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"spacegroup": 57
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{
"id": "mp-1113891",
"created_at": "2022-09-04T14:42:28.323823Z",
"structure_string": "K1 Rb2 Nb1 F6\n1.0\n0.000000 4.654062 4.654062\n4.654062 0.000000 4.654062\n4.654062 4.654062 0.000000\nK Rb Nb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.773343 0.226657 0.226657 F\n0.226657 0.226657 0.773343 F\n0.226657 0.773343 0.773343 F\n0.226657 0.773343 0.226657 F\n0.773343 0.226657 0.773343 F\n0.773343 0.773343 0.226657 F\n",
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"elements": [
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"density": 3.433890816183184,
"density_atomic": 0.04959906741420583,
"volume": 201.61669404969228,
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"formula_full": "K1 Rb2 Nb1 F6",
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"spacegroup": 225
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{
"id": "mp-1371973",
"created_at": "2022-09-04T14:42:28.324843Z",
"structure_string": "V2 Zn3 P4 O18\n1.0\n6.276413 4.703568 0.000000\n-6.276413 4.703568 0.000000\n0.000000 4.694721 6.234456\nV Zn P O\n2 3 4 18\ndirect\n0.606583 0.105008 0.000212 V\n0.105008 0.606583 0.000212 V\n0.385899 0.385899 0.286587 Zn\n0.649525 0.887249 0.500224 Zn\n0.887249 0.649525 0.500224 Zn\n0.307268 0.929416 0.500071 P\n0.817781 0.817781 0.104070 P\n0.421629 0.421629 0.882307 P\n0.929416 0.307268 0.500071 P\n0.935948 0.434481 0.001530 O\n0.129046 0.345183 0.497280 O\n0.017709 0.811321 0.968692 O\n0.811321 0.017709 0.968692 O\n0.784721 0.321436 0.695715 O\n0.434481 0.935948 0.001530 O\n0.487193 0.287623 0.034432 O\n0.626295 0.626295 0.187821 O\n0.630539 0.630539 0.712881 O\n0.287623 0.487193 0.034432 O\n0.815244 0.118937 0.500011 O\n0.321436 0.784721 0.695715 O\n0.516167 0.977147 0.303606 O\n0.345183 0.129046 0.497280 O\n0.977147 0.516167 0.303606 O\n0.843708 0.843708 0.283257 O\n0.314975 0.314975 0.801492 O\n0.118937 0.815244 0.500011 O\n",
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"formula_full": "V2 Zn3 P4 O18",
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"energy": -196.67411532,
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{
"id": "mp-20333",
"created_at": "2022-09-04T14:42:28.326810Z",
"structure_string": "Pr2 Mn2 Si2\n1.0\n3.984537 0.000000 0.000000\n0.000000 3.984537 0.000000\n0.000000 0.000000 7.647273\nPr Mn Si\n2 2 2\ndirect\n0.000000 0.500000 0.324778 Pr\n0.500000 0.000000 0.675222 Pr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.820467 Si\n0.500000 0.000000 0.179533 Si\n",
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"density": 6.125356478621299,
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"formula_full": "Pr2 Mn2 Si2",
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"spacegroup": 129
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{
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"updated_at": "2021-11-28T01:35:51.311000Z",
"spacegroup": 14
},
{
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{
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}