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{
"id": "mp-561058",
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"spacegroup": 2
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{
"id": "mp-1394893",
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"structure_string": "Ca2 Co4 S8\n1.0\n-3.532577 3.532577 5.200171\n3.532577 -3.532577 5.200171\n3.532577 3.532577 -5.200171\nCa Co S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 Co\n0.375000 0.125000 0.250000 Co\n0.875000 0.625000 0.750000 Co\n0.875000 0.125000 0.750000 Co\n0.696484 0.903527 0.792957 S\n0.096473 0.889430 0.792957 S\n0.096473 0.303516 0.207043 S\n0.053516 0.346473 0.707043 S\n0.639430 0.346473 0.292957 S\n0.653527 0.360570 0.707043 S\n0.110570 0.903527 0.207043 S\n0.653527 0.946484 0.292957 S\n",
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{
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"structure_string": "Ca4 Cd4 Pt4\n1.0\n4.325469 0.000000 0.000000\n0.000000 7.314566 0.000000\n0.000000 0.000000 8.631427\nCa Cd Pt\n4 4 4\ndirect\n0.250000 0.035213 0.323195 Ca\n0.250000 0.535213 0.176805 Ca\n0.750000 0.964787 0.676805 Ca\n0.750000 0.464787 0.823195 Ca\n0.250000 0.142225 0.936577 Cd\n0.250000 0.642225 0.563423 Cd\n0.750000 0.857775 0.063423 Cd\n0.750000 0.357775 0.436577 Cd\n0.250000 0.258194 0.629274 Pt\n0.250000 0.758194 0.870726 Pt\n0.750000 0.741806 0.370726 Pt\n0.750000 0.241806 0.129274 Pt\n",
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{
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{
"id": "mp-1192625",
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"structure_string": "Sr6 Cu16 Sn8\n1.0\n4.690757 -8.124630 0.000000\n4.690757 8.124630 0.000000\n0.000000 0.000000 7.975978\nSr Cu Sn\n6 16 8\ndirect\n0.474411 0.948822 0.499438 Sr\n0.051178 0.525589 0.499438 Sr\n0.474411 0.525589 0.499438 Sr\n0.525589 0.051178 0.999438 Sr\n0.948822 0.474411 0.999438 Sr\n0.525589 0.474411 0.999438 Sr\n0.839028 0.678057 0.672677 Cu\n0.321943 0.160972 0.672677 Cu\n0.839028 0.160972 0.672677 Cu\n0.160972 0.321943 0.172677 Cu\n0.678057 0.839028 0.172677 Cu\n0.160972 0.839028 0.172677 Cu\n0.902044 0.804087 0.979680 Cu\n0.195913 0.097956 0.979680 Cu\n0.902044 0.097956 0.979680 Cu\n0.097956 0.195913 0.479680 Cu\n0.804087 0.902044 0.479680 Cu\n0.097956 0.902044 0.479680 Cu\n0.666667 0.333333 0.335215 Cu\n0.333333 0.666667 0.835215 Cu\n0.000000 0.000000 0.226352 Cu\n0.000000 0.000000 0.726352 Cu\n0.834602 0.669204 0.294694 Sn\n0.330796 0.165398 0.294694 Sn\n0.834602 0.165398 0.294694 Sn\n0.165398 0.330796 0.794694 Sn\n0.669204 0.834602 0.794694 Sn\n0.165398 0.834602 0.794694 Sn\n0.666667 0.333333 0.681684 Sn\n0.333333 0.666667 0.181684 Sn\n",
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{
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"created_at": "2022-09-04T14:39:24.128287Z",
"structure_string": "Li2 Ho1 Tl1\n1.0\n0.000000 3.417357 3.417357\n3.417357 0.000000 3.417357\n3.417357 3.417357 0.000000\nLi Ho Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Tl\n",
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{
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{
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{
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"structure_string": "Sb2 H4 N6 F12\n1.0\n5.294939 0.000000 0.000000\n0.000000 6.627525 0.000000\n0.000000 0.000000 10.321765\nSb H N F\n2 4 6 12\ndirect\n0.834516 0.000000 0.690421 Sb\n0.165484 0.000000 0.190421 Sb\n0.289060 0.155183 0.559358 H\n0.289060 0.844817 0.559358 H\n0.710940 0.844817 0.059358 H\n0.710940 0.155183 0.059358 H\n0.781479 0.500000 0.375119 N\n0.218521 0.500000 0.875119 N\n0.525641 0.500000 0.397583 N\n0.474359 0.500000 0.897583 N\n0.717848 0.500000 0.494234 N\n0.282152 0.500000 0.994234 N\n0.138709 0.753506 0.573715 F\n0.138709 0.246494 0.573715 F\n0.861291 0.246494 0.073715 F\n0.861291 0.753506 0.073715 F\n0.657812 0.220402 0.776997 F\n0.657812 0.779598 0.776997 F\n0.342188 0.779598 0.276997 F\n0.342188 0.220402 0.276997 F\n0.468371 0.000000 0.551345 F\n0.531629 0.000000 0.051345 F\n0.098428 0.000000 0.822458 F\n0.901572 0.000000 0.322458 F\n",
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{
"id": "mp-1201237",
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"structure_string": "Dy10 Ga30\n1.0\n3.096712 -5.363663 0.000000\n3.096712 5.363663 0.000000\n0.000000 0.000000 23.524936\nDy Ga\n10 30\ndirect\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.333333 0.666667 0.350969 Dy\n0.666667 0.333333 0.649031 Dy\n0.666667 0.333333 0.850969 Dy\n0.333333 0.666667 0.149031 Dy\n0.333333 0.666667 0.544581 Dy\n0.666667 0.333333 0.455419 Dy\n0.666667 0.333333 0.044581 Dy\n0.333333 0.666667 0.955419 Dy\n0.517558 0.482442 0.250000 Ga\n0.517558 0.035116 0.250000 Ga\n0.964884 0.482442 0.250000 Ga\n0.482442 0.517558 0.750000 Ga\n0.482442 0.964884 0.750000 Ga\n0.035116 0.517558 0.750000 Ga\n0.829741 0.170259 0.351246 Ga\n0.829741 0.659481 0.351246 Ga\n0.340519 0.170259 0.351246 Ga\n0.170259 0.829741 0.648754 Ga\n0.170259 0.340519 0.648754 Ga\n0.659481 0.829741 0.648754 Ga\n0.170259 0.829741 0.851246 Ga\n0.170259 0.340519 0.851246 Ga\n0.659481 0.829741 0.851246 Ga\n0.829741 0.170259 0.148754 Ga\n0.829741 0.659481 0.148754 Ga\n0.340519 0.170259 0.148754 Ga\n0.145650 0.854350 0.449024 Ga\n0.145650 0.291301 0.449024 Ga\n0.708699 0.854350 0.449024 Ga\n0.854350 0.145650 0.550976 Ga\n0.854350 0.708699 0.550976 Ga\n0.291301 0.145650 0.550976 Ga\n0.854350 0.145650 0.949024 Ga\n0.854350 0.708699 0.949024 Ga\n0.291301 0.145650 0.949024 Ga\n0.145650 0.854350 0.050976 Ga\n0.145650 0.291301 0.050976 Ga\n0.708699 0.854350 0.050976 Ga\n",
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{
"id": "mp-1245740",
"created_at": "2022-09-04T14:42:17.704213Z",
"structure_string": "Ca28 Se4 N24\n1.0\n12.130816 0.000000 0.000000\n0.000000 6.389823 0.000000\n0.000000 0.000000 12.523998\nCa Se N\n28 4 24\ndirect\n0.060449 0.706453 0.001185 Ca\n0.439551 0.793547 0.501185 Ca\n0.560449 0.793547 0.998815 Ca\n0.939551 0.706453 0.498815 Ca\n0.939551 0.293547 0.998815 Ca\n0.560449 0.206453 0.498815 Ca\n0.439551 0.206453 0.001185 Ca\n0.060449 0.293547 0.501185 Ca\n0.220363 0.890625 0.653701 Ca\n0.279637 0.609375 0.153701 Ca\n0.720363 0.609375 0.346299 Ca\n0.779637 0.890625 0.846299 Ca\n0.779637 0.109375 0.346299 Ca\n0.720363 0.390625 0.846299 Ca\n0.279637 0.390625 0.653701 Ca\n0.220363 0.109375 0.153701 Ca\n0.304124 0.658932 0.886680 Ca\n0.195876 0.841068 0.386680 Ca\n0.804124 0.841068 0.113320 Ca\n0.695876 0.658932 0.613320 Ca\n0.695876 0.341068 0.113320 Ca\n0.804124 0.158932 0.613320 Ca\n0.195876 0.158932 0.886680 Ca\n0.304124 0.341068 0.386680 Ca\n0.000000 0.565263 0.750000 Ca\n0.500000 0.934737 0.250000 Ca\n0.000000 0.434737 0.250000 Ca\n0.500000 0.065263 0.750000 Ca\n0.000000 0.049931 0.750000 Se\n0.500000 0.450069 0.250000 Se\n0.000000 0.950069 0.250000 Se\n0.500000 0.549931 0.750000 Se\n0.140508 0.800996 0.833493 N\n0.359492 0.699004 0.333493 N\n0.640508 0.699004 0.166507 N\n0.859492 0.800996 0.666507 N\n0.859492 0.199004 0.166507 N\n0.640508 0.300996 0.666507 N\n0.359492 0.300996 0.833493 N\n0.140508 0.199004 0.333493 N\n0.131865 0.643699 0.537219 N\n0.368135 0.856301 0.037219 N\n0.631865 0.856301 0.462781 N\n0.868135 0.643699 0.962781 N\n0.868135 0.356301 0.462781 N\n0.631865 0.143699 0.962781 N\n0.368135 0.143699 0.537219 N\n0.131865 0.356301 0.037219 N\n0.393847 0.723563 0.696567 N\n0.106153 0.776437 0.196567 N\n0.893847 0.776437 0.303433 N\n0.606153 0.723563 0.803433 N\n0.606153 0.276437 0.303433 N\n0.893847 0.223563 0.803433 N\n0.106153 0.223563 0.696567 N\n0.393847 0.276437 0.196567 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Se",
"N"
],
"chemical_system": "Ca-N-Se",
"density": 3.0347723492332097,
"density_atomic": 0.05768543789831951,
"volume": 970.7822639521194,
"volume_molar": 10.439620430055601,
"formula_full": "Ca28 Se4 N24",
"formula_reduced": "Ca7SeN6",
"formula_anonymous": "AB6C7",
"energy": -308.66498397,
"energy_per_atom": -5.511874713749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.00098397,
"band_gap": 0.4279000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.151000Z",
"spacegroup": 60
},
{
"id": "mp-23059",
"created_at": "2022-09-04T14:46:12.501544Z",
"structure_string": "Rb2 Sn1 Cl6\n1.0\n0.000000 5.207218 5.207218\n5.207218 0.000000 5.207218\n5.207218 5.207218 0.000000\nRb Sn Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sn\n0.762506 0.762506 0.237494 Cl\n0.762506 0.237494 0.762506 Cl\n0.237494 0.762506 0.237494 Cl\n0.237494 0.237494 0.762506 Cl\n0.237494 0.762506 0.762506 Cl\n0.762506 0.237494 0.237494 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Cl"
],
"chemical_system": "Cl-Rb-Sn",
"density": 2.954064587351544,
"density_atomic": 0.03187096654450895,
"volume": 282.3886745772575,
"volume_molar": 18.895381637045315,
"formula_full": "Rb2 Sn1 Cl6",
"formula_reduced": "Rb2SnCl6",
"formula_anonymous": "AB2C6",
"energy": -34.05808909,
"energy_per_atom": -3.7842321211111116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.37408909,
"band_gap": 2.5452,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.659000Z",
"spacegroup": 225
}
]
}