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{
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{
"id": "jvasp-52409",
"created_at": "2022-09-04T14:37:03.240383Z",
"updated_at": "2022-09-04T14:37:03.240399Z",
"structure_string": "Zn4 P2 H2 O10\n1.0\n5.553683 0.029463 0.041485\n0.294231 5.733682 0.009684\n1.445450 1.324817 6.241800\nZn P H O\n4 2 2 10\ndirect\n0.385315 0.248683 0.508577 Zn\n0.614685 0.751317 0.491421 Zn\n0.026099 0.737373 0.811892 Zn\n0.973901 0.262627 0.188107 Zn\n0.832397 0.249955 0.726518 P\n0.167603 0.750045 0.273480 P\n0.434678 0.905993 0.825347 H\n0.565322 0.094007 0.174652 H\n0.027849 0.248097 0.513298 O\n0.972151 0.751903 0.486701 O\n0.405543 0.619715 0.329196 O\n0.594457 0.380285 0.670802 O\n0.771083 0.992762 0.851996 O\n0.939655 0.387698 0.865980 O\n0.228917 0.007238 0.148003 O\n0.360311 0.889121 0.705893 O\n0.060345 0.612302 0.134019 O\n0.639689 0.110879 0.294105 O\n",
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{
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"updated_at": "2022-09-04T14:38:05.651154Z",
"structure_string": "Zn4 P6 S18\n1.0\n6.520436 0.019082 0.550504\n0.471318 9.225232 5.163410\n0.040773 0.011981 10.582346\nZn P S\n4 6 18\ndirect\n0.323000 0.951646 0.300550 Zn\n0.677001 0.048354 0.699450 Zn\n0.322999 0.300550 0.951646 Zn\n0.677001 0.699450 0.048354 Zn\n0.289967 0.623857 0.623857 P\n0.375461 0.281382 0.281382 P\n0.624540 0.718618 0.718618 P\n0.651842 0.024247 0.024247 P\n0.348158 0.975752 0.975753 P\n0.710034 0.376143 0.376143 P\n0.705814 0.258685 0.258685 S\n0.294186 0.741315 0.741315 S\n0.327293 0.757462 0.081190 S\n0.844473 0.566745 0.267078 S\n0.155528 0.732921 0.433255 S\n0.155527 0.433255 0.732922 S\n0.844473 0.267078 0.566745 S\n0.755785 0.907786 0.584232 S\n0.755785 0.584232 0.907786 S\n0.244215 0.092214 0.415768 S\n0.327293 0.081190 0.757463 S\n0.846934 0.926616 0.926617 S\n0.672707 0.918809 0.242538 S\n0.380572 0.397825 0.397825 S\n0.619429 0.602175 0.602175 S\n0.153066 0.073384 0.073384 S\n0.244215 0.415768 0.092214 S\n0.672707 0.242537 0.918810 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"P",
"S"
],
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"density_atomic": 0.044035096374792575,
"volume": 635.8564487218496,
"volume_molar": 13.675775133416785,
"formula_full": "Zn4 P6 S18",
"formula_reduced": "Zn2(PS3)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 1.98702195,
"spacegroup": 12
},
{
"id": "jvasp-13305",
"created_at": "2022-09-04T14:36:50.548954Z",
"updated_at": "2022-09-04T14:36:50.548965Z",
"structure_string": "Zn4 Pt2 O8\n1.0\n6.138705 0.032240 0.109225\n3.097273 5.364634 0.000000\n3.167840 1.747469 4.960625\nZn Pt O\n4 2 8\ndirect\n0.976224 0.023777 0.976224 Zn\n0.273776 0.226224 0.273776 Zn\n0.125000 0.624999 0.625000 Zn\n0.625001 0.625000 0.124999 Zn\n0.625000 0.125000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.392640 0.375492 0.392640 O\n0.392640 0.839229 0.392640 O\n0.398955 0.374192 0.852659 O\n0.852660 0.374192 0.398954 O\n0.397341 0.875807 0.851046 O\n0.857361 0.410771 0.857360 O\n0.851046 0.875807 0.397341 O\n0.857360 0.874508 0.857360 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Pt",
"O"
],
"chemical_system": "O-Pt-Zn",
"density": 8.012793297990635,
"density_atomic": 0.0866323494473241,
"volume": 161.6024509240922,
"volume_molar": 6.95137647589911,
"formula_full": "Zn4 Pt2 O8",
"formula_reduced": "Zn2PtO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.314499457142857,
"spacegroup": 74
},
{
"id": "jvasp-38821",
"created_at": "2022-09-04T14:38:03.512092Z",
"updated_at": "2022-09-04T14:38:03.512112Z",
"structure_string": "Zn2 Pt1 Rh1\n1.0\n0.000000 3.046941 3.046941\n3.046941 -0.000000 3.046941\n3.046941 3.046941 0.000000\nZn Pt Rh\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Pt",
"Rh"
],
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"density": 12.586046740144162,
"density_atomic": 0.07070300319586799,
"volume": 56.57468309965322,
"volume_molar": 8.51751762696262,
"formula_full": "Zn2 Pt1 Rh1",
"formula_reduced": "Zn2PtRh",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-75583",
"created_at": "2022-09-04T14:35:45.679803Z",
"updated_at": "2022-09-04T14:35:45.679835Z",
"structure_string": "Zn2 Re1 As1\n1.0\n-0.000000 3.138503 3.138503\n3.138503 0.000000 3.138503\n3.138503 3.138503 0.000000\nZn Re As\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.749999 0.749999 0.749999 Zn\n0.250000 0.250000 0.250000 Re\n0.500000 0.500000 0.500000 As\n",
"nsites": 4,
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"elements": [
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"As"
],
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"density": 10.526363397062157,
"density_atomic": 0.06469375378169041,
"volume": 61.82977128669998,
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"formula_full": "Zn2 Re1 As1",
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"spacegroup": 216
},
{
"id": "jvasp-41137",
"created_at": "2022-09-04T14:37:35.384968Z",
"updated_at": "2022-09-04T14:37:35.384983Z",
"structure_string": "Zn2 Rh1 Au1\n1.0\n0.000001 3.093194 3.093201\n3.093195 0.000003 3.093199\n3.093198 3.093195 0.000000\nZn Rh Au\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500002 0.500000 Zn\n0.749999 0.750000 0.749997 Rh\n0.250000 0.250000 0.249999 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Rh",
"Au"
],
"chemical_system": "Au-Rh-Zn",
"density": 12.082630638940266,
"density_atomic": 0.06757834249847304,
"volume": 59.19056094177482,
"volume_molar": 8.911347241368153,
"formula_full": "Zn2 Rh1 Au1",
"formula_reduced": "Zn2RhAu",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-9565",
"created_at": "2022-09-04T14:37:14.703263Z",
"updated_at": "2022-09-04T14:37:14.703292Z",
"structure_string": "Zn4 Sb4 O10\n1.0\n3.326077 0.003792 0.313476\n-0.005070 9.429310 -0.060379\n0.884001 0.054268 8.408409\nZn Sb O\n4 4 10\ndirect\n0.536326 0.035547 0.177695 Zn\n0.211895 -0.030055 0.827297 Zn\n0.463680 0.535545 0.322302 Zn\n0.788117 0.469950 0.672703 Zn\n-0.112419 0.840515 0.475604 Sb\n0.367284 0.208541 0.514154 Sb\n-0.367286 0.708540 0.985851 Sb\n0.112420 0.340514 0.024391 Sb\n0.448992 0.749340 0.352094 O\n0.025642 0.491657 0.198315 O\n0.550985 0.249338 0.147904 O\n0.206038 0.741548 0.839061 O\n0.351203 0.462255 0.546558 O\n0.326795 0.000657 0.595875 O\n-0.326790 0.500654 0.904127 O\n-0.351199 0.962250 -0.046559 O\n-0.025639 0.991662 0.301684 O\n0.793967 0.241548 0.660944 O\n",
"nsites": 18,
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"elements": [
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.778778227616337,
"density_atomic": 0.0689371374153427,
"volume": 261.107447667154,
"volume_molar": 8.735698907421861,
"formula_full": "Zn4 Sb4 O10",
"formula_reduced": "Zn2Sb2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.434985611111111,
"spacegroup": 36
},
{
"id": "jvasp-116909",
"created_at": "2022-09-04T14:38:51.497798Z",
"updated_at": "2022-09-04T14:38:51.497824Z",
"structure_string": "Zn4 Sb4 O10\n1.0\n3.233428 0.000000 0.000000\n0.000000 8.764379 0.000000\n-0.000000 0.000000 8.492494\nZn Sb O\n4 4 10\ndirect\n0.500000 0.507428 0.312849 Zn\n0.500000 0.492572 0.687151 Zn\n0.500000 0.007428 0.187151 Zn\n0.500000 0.992573 0.812848 Zn\n-0.000000 0.713169 0.030469 Sb\n-0.000000 0.286831 0.969530 Sb\n-0.000000 0.786831 0.530469 Sb\n-0.000000 0.213169 0.469530 Sb\n0.500000 0.774344 0.172503 O\n-0.000000 0.026072 0.331266 O\n0.500000 0.274344 0.327497 O\n0.500000 0.725656 0.672503 O\n0.000000 0.000000 0.000000 O\n-0.000000 0.473928 0.831266 O\n-0.000000 0.973928 0.668733 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.526072 0.168734 O\n0.500000 0.225656 0.827497 O\n",
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"elements": [
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"density_atomic": 0.07479161514288273,
"volume": 240.66868947291218,
"volume_molar": 8.051892914058929,
"formula_full": "Zn4 Sb4 O10",
"formula_reduced": "Zn2Sb2O5",
"formula_anonymous": "A2B2C5",
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"spacegroup": 55
},
{
"id": "jvasp-11276",
"created_at": "2022-09-04T14:38:30.692178Z",
"updated_at": "2022-09-04T14:38:30.692202Z",
"structure_string": "Zn2 Sb3 O8\n1.0\n5.136322 -0.388936 -2.326244\n-0.979502 5.821537 -3.136063\n-0.885955 -0.376276 6.702544\nZn Sb O\n2 3 8\ndirect\n0.693736 0.668688 0.337376 Zn\n0.306263 0.331312 0.662624 Zn\n0.500000 0.999999 0.000001 Sb\n0.000000 0.733311 0.000001 Sb\n0.000000 0.266690 0.000000 Sb\n0.000797 0.381816 0.763633 O\n0.999201 0.618182 0.236367 O\n0.980703 0.882711 0.765423 O\n0.019296 0.117287 0.234577 O\n0.445763 0.365932 0.217409 O\n0.445763 0.851476 0.217409 O\n0.554236 0.148522 0.782589 O\n0.554236 0.634066 0.782590 O\n",
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"density_atomic": 0.07308938157801868,
"volume": 177.86441367168024,
"volume_molar": 8.23941950250559,
"formula_full": "Zn2 Sb3 O8",
"formula_reduced": "Zn2Sb3O8",
"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-21311",
"created_at": "2022-09-04T14:37:09.682948Z",
"updated_at": "2022-09-04T14:37:09.682974Z",
"structure_string": "Zn4 Sb2 W2 O12\n1.0\n0.000000 5.423247 -0.111601\n5.461467 0.000000 0.000000\n0.000000 -5.074001 -8.072737\nZn Sb W O\n4 2 2 12\ndirect\n0.286292 0.989111 0.256742 Zn\n0.713708 0.489111 0.243258 Zn\n0.713709 0.010889 0.743258 Zn\n0.286293 0.510889 0.756743 Zn\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.667096 0.130266 0.283741 O\n0.332905 0.630267 0.216259 O\n0.733970 0.645337 0.055537 O\n0.266031 0.145337 0.444463 O\n0.266031 0.354663 0.944463 O\n0.968610 0.196437 0.096166 O\n0.031391 0.803563 0.903834 O\n0.968610 0.303563 0.596167 O\n0.332905 0.869734 0.716259 O\n0.031391 0.696438 0.403834 O\n0.733970 0.854663 0.555538 O\n0.667096 0.369734 0.783741 O\n",
"nsites": 20,
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],
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"density": 7.30059343589364,
"density_atomic": 0.08257703269798294,
"volume": 242.19809487642837,
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"formula_full": "Zn4 Sb2 W2 O12",
"formula_reduced": "Zn2SbWO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.33220479,
"spacegroup": 14
},
{
"id": "jvasp-29500",
"created_at": "2022-09-04T14:37:58.368884Z",
"updated_at": "2022-09-04T14:37:58.368906Z",
"structure_string": "Zn8 Se4 Cl8 O12\n1.0\n7.652469 0.089822 0.000000\n-1.243772 7.530512 0.000000\n0.000000 0.000000 10.343143\nZn Se Cl O\n8 4 8 12\ndirect\n0.886338 0.234909 0.987908 Zn\n0.879101 0.923337 0.723909 Zn\n0.613662 0.765090 0.487908 Zn\n0.620900 0.076662 0.223909 Zn\n0.113662 0.765090 0.012092 Zn\n0.120900 0.076662 0.276091 Zn\n0.379101 0.923337 0.776091 Zn\n0.386338 0.234909 0.512092 Zn\n0.312705 0.190587 0.032371 Se\n0.812705 0.190587 0.467629 Se\n0.187295 0.809412 0.532371 Se\n0.687295 0.809412 0.967629 Se\n0.271445 0.590070 0.904656 Cl\n0.035928 0.765821 0.221408 Cl\n0.228555 0.409929 0.404656 Cl\n0.535928 0.765821 0.278592 Cl\n0.728555 0.409929 0.095344 Cl\n0.771445 0.590070 0.595344 Cl\n0.964072 0.234179 0.778592 Cl\n0.464072 0.234179 0.721408 Cl\n0.282214 0.984999 0.953159 O\n0.874326 0.122754 0.315894 O\n0.900106 0.804390 0.910593 O\n0.717786 0.015000 0.046841 O\n0.400106 0.804390 0.589407 O\n0.217786 0.015000 0.453159 O\n0.782214 0.984999 0.546841 O\n0.125674 0.877246 0.684106 O\n0.599894 0.195610 0.410593 O\n0.625674 0.877246 0.815893 O\n0.099894 0.195610 0.089407 O\n0.374326 0.122754 0.184106 O\n",
"nsites": 32,
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"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Se-Zn",
"density": 3.6556577965014756,
"density_atomic": 0.05358339655395076,
"volume": 597.1999174740745,
"volume_molar": 11.23881864027894,
"formula_full": "Zn8 Se4 Cl8 O12",
"formula_reduced": "Zn2SeCl2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.6793153502083333,
"spacegroup": 14
},
{
"id": "jvasp-102644",
"created_at": "2022-09-04T14:36:41.656226Z",
"updated_at": "2022-09-04T14:36:41.656246Z",
"structure_string": "Zn2 Se1 S1\n1.0\n3.945998 0.000000 0.000000\n0.000000 3.945998 0.000000\n-0.000000 0.000000 5.580006\nZn Se S\n2 1 1\ndirect\n0.500000 0.000000 0.763108 Zn\n-0.000000 0.500000 0.236892 Zn\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 -0.000000 S\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.622045660170457,
"density_atomic": 0.04603748642600806,
"volume": 86.88571663070361,
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"formula_full": "Zn2 Se1 S1",
"formula_reduced": "Zn2SeS",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 115
}
]
}