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{
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{
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{
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"structure_string": "Te2 W3 Se2 S2\n1.0\n1.673843 -2.899181 0.000000\n1.673843 2.899181 0.000000\n0.000000 0.000000 31.041279\nTe W Se S\n2 3 2 2\ndirect\n0.333333 0.666667 0.408320 Te\n0.333333 0.666667 0.285600 Te\n0.333333 0.666667 0.115634 W\n0.333333 0.666667 0.578362 W\n0.666667 0.333333 0.346944 W\n0.666667 0.333333 0.524491 Se\n0.666667 0.333333 0.632203 Se\n0.666667 0.333333 0.066632 S\n0.666667 0.333333 0.164656 S\n",
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"spacegroup": 156
},
{
"id": "mp-1073935",
"created_at": "2022-09-04T14:39:47.860866Z",
"structure_string": "Mg12 Si10\n1.0\n4.228059 0.000000 0.000000\n0.048900 6.860472 0.000000\n0.422589 0.501054 14.319435\nMg Si\n12 10\ndirect\n0.577312 0.377103 0.047668 Mg\n0.547598 0.822679 0.431266 Mg\n0.089821 0.231612 0.727455 Mg\n0.563588 0.987574 0.217591 Mg\n0.556520 0.474584 0.288948 Mg\n0.595618 0.505561 0.806263 Mg\n0.063264 0.999050 0.556223 Mg\n0.038240 0.505247 0.487849 Mg\n0.068986 0.648903 0.147615 Mg\n0.587805 0.043977 0.881679 Mg\n0.090116 0.689911 0.929120 Mg\n0.077139 0.045778 0.050727 Mg\n0.543691 0.222695 0.443156 Si\n0.593516 0.297653 0.609933 Si\n0.086429 0.306258 0.909099 Si\n0.061334 0.273300 0.196071 Si\n0.058323 0.768230 0.322447 Si\n0.460581 0.666092 0.610901 Si\n0.102261 0.762350 0.740475 Si\n0.054024 0.122006 0.352988 Si\n0.578632 0.790211 0.042665 Si\n0.601650 0.962885 0.696333 Si\n",
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{
"id": "mp-13378",
"created_at": "2022-09-04T14:39:47.861751Z",
"structure_string": "Tb4 Zn4 Rh4\n1.0\n4.064674 0.000000 0.000000\n0.000000 6.962575 0.000000\n0.000000 0.000000 8.155527\nTb Zn Rh\n4 4 4\ndirect\n0.250000 0.538530 0.184429 Tb\n0.750000 0.461470 0.815571 Tb\n0.250000 0.038530 0.315571 Tb\n0.750000 0.961470 0.684429 Tb\n0.250000 0.137097 0.936552 Zn\n0.750000 0.862903 0.063448 Zn\n0.250000 0.637097 0.563448 Zn\n0.750000 0.362903 0.436552 Zn\n0.750000 0.744349 0.376826 Rh\n0.250000 0.255651 0.623174 Rh\n0.750000 0.244349 0.123174 Rh\n0.250000 0.755651 0.876826 Rh\n",
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"density": 9.417326722269657,
"density_atomic": 0.051991651191640544,
"volume": 230.80628764353256,
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"formula_full": "Tb4 Zn4 Rh4",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:29.741000Z",
"spacegroup": 62
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{
"id": "mp-726709",
"created_at": "2022-09-04T14:39:47.863046Z",
"structure_string": "Ti1 N2 Cl6\n1.0\n0.000000 4.835711 4.835711\n4.835711 0.000000 4.835711\n4.835711 4.835711 0.000000\nTi N Cl\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.742045 0.742045 0.257955 Cl\n0.257955 0.742045 0.257955 Cl\n0.742045 0.257955 0.257955 Cl\n0.257955 0.257955 0.742045 Cl\n0.742045 0.257955 0.742045 Cl\n0.257955 0.742045 0.742045 Cl\n",
"nsites": 9,
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"N",
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"chemical_system": "Cl-N-Ti",
"density": 2.1190051248863195,
"density_atomic": 0.03979527406899357,
"volume": 226.15750765773305,
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"formula_full": "Ti1 N2 Cl6",
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"energy": -34.80836206,
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"spacegroup": 225
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{
"id": "mp-570751",
"created_at": "2022-09-04T14:39:39.026317Z",
"structure_string": "Nb6 Te2\n1.0\n5.302870 0.000000 0.000000\n0.000000 5.302870 0.000000\n0.000000 0.000000 5.302870\nNb Te\n6 2\ndirect\n0.500000 0.750000 0.000000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.250000 0.000000 Nb\n0.000000 0.500000 0.250000 Nb\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 8,
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"density": 9.049267622748465,
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"volume": 149.11898589034996,
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"formula_full": "Nb6 Te2",
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"spacegroup": 223
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{
"id": "mp-1104503",
"created_at": "2022-09-04T14:39:39.003594Z",
"structure_string": "Y3 Ga9 Ru3\n1.0\n6.463522 0.000000 0.000000\n0.000000 6.463522 0.000000\n0.000000 0.000000 6.463522\nY Ga Ru\n3 9 3\ndirect\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.500000 Ga\n0.208789 0.208789 0.791211 Ga\n0.208789 0.791211 0.208789 Ga\n0.791211 0.208789 0.208789 Ga\n0.791211 0.791211 0.791211 Ga\n0.791211 0.791211 0.208789 Ga\n0.791211 0.208789 0.791211 Ga\n0.208789 0.791211 0.791211 Ga\n0.208789 0.208789 0.208789 Ga\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
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{
"id": "mp-21673",
"created_at": "2022-09-04T14:39:47.885462Z",
"structure_string": "Ge16 Pt24\n1.0\n6.997531 0.000000 0.000000\n0.000000 7.651889 0.000000\n0.000000 0.000000 12.405758\nGe Pt\n16 24\ndirect\n0.872747 0.750000 0.006013 Ge\n0.372747 0.250000 0.493987 Ge\n0.127253 0.250000 0.993987 Ge\n0.627253 0.750000 0.506013 Ge\n0.378666 0.750000 0.009678 Ge\n0.878666 0.250000 0.490322 Ge\n0.621334 0.250000 0.990322 Ge\n0.121334 0.750000 0.509678 Ge\n0.625494 0.472915 0.254397 Ge\n0.125494 0.527085 0.245603 Ge\n0.374506 0.972915 0.745603 Ge\n0.874506 0.027085 0.754397 Ge\n0.374506 0.527085 0.745603 Ge\n0.874506 0.472915 0.754397 Ge\n0.625494 0.027085 0.254397 Ge\n0.125494 0.972915 0.245603 Ge\n0.845315 0.750000 0.215987 Pt\n0.345315 0.250000 0.284013 Pt\n0.154685 0.250000 0.784013 Pt\n0.654685 0.750000 0.715987 Pt\n0.409055 0.750000 0.217948 Pt\n0.909055 0.250000 0.282052 Pt\n0.590945 0.250000 0.782052 Pt\n0.090945 0.750000 0.717948 Pt\n0.871614 0.059317 0.088266 Pt\n0.371614 0.940683 0.411734 Pt\n0.128386 0.559317 0.911734 Pt\n0.628386 0.440683 0.588266 Pt\n0.128386 0.940683 0.911734 Pt\n0.628386 0.059317 0.588266 Pt\n0.871614 0.440683 0.088266 Pt\n0.371614 0.559317 0.411734 Pt\n0.377136 0.058614 0.091025 Pt\n0.877136 0.941386 0.408975 Pt\n0.622864 0.558614 0.908975 Pt\n0.122864 0.441386 0.591025 Pt\n0.622864 0.941386 0.908975 Pt\n0.122864 0.058614 0.591025 Pt\n0.377136 0.441386 0.091025 Pt\n0.877136 0.558614 0.408975 Pt\n",
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{
"id": "mp-559899",
"created_at": "2022-09-04T14:39:38.967580Z",
"structure_string": "Ba2 V2 Cu8 P8 O34\n1.0\n9.734556 0.000000 0.000000\n0.000000 9.734556 0.000000\n0.000000 0.000000 7.346866\nBa V Cu P O\n2 2 8 8 34\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.956353 V\n0.500000 0.000000 0.043647 V\n0.237998 0.486284 0.403508 Cu\n0.486284 0.237998 0.596492 Cu\n0.013716 0.737998 0.403508 Cu\n0.762002 0.513716 0.403508 Cu\n0.737998 0.013716 0.596492 Cu\n0.986284 0.262002 0.403508 Cu\n0.513716 0.762002 0.596492 Cu\n0.262002 0.986284 0.596492 Cu\n0.218248 0.690613 0.733775 P\n0.809387 0.718248 0.733775 P\n0.718248 0.809387 0.266225 P\n0.190613 0.281752 0.733775 P\n0.781752 0.309387 0.733775 P\n0.281752 0.190613 0.266225 P\n0.690613 0.218248 0.266225 P\n0.309387 0.781752 0.266225 P\n0.000000 0.500000 0.179356 O\n0.873928 0.839269 0.263145 O\n0.895128 0.658569 0.896103 O\n0.320677 0.342997 0.242395 O\n0.842997 0.179323 0.242395 O\n0.841431 0.395128 0.896103 O\n0.679323 0.657003 0.242395 O\n0.500000 0.000000 0.820644 O\n0.657003 0.679323 0.757605 O\n0.820677 0.157003 0.757605 O\n0.658569 0.895128 0.103897 O\n0.104872 0.341431 0.896103 O\n0.342997 0.320677 0.757605 O\n0.179323 0.842997 0.757605 O\n0.626072 0.339269 0.736855 O\n0.341431 0.104872 0.103897 O\n0.126072 0.160731 0.263145 O\n0.839269 0.873928 0.736855 O\n0.863640 0.653095 0.551411 O\n0.346905 0.136360 0.448589 O\n0.339269 0.626072 0.263145 O\n0.846905 0.363640 0.551411 O\n0.653095 0.863640 0.448589 O\n0.158569 0.604872 0.896103 O\n0.160731 0.126072 0.736855 O\n0.373928 0.660731 0.736855 O\n0.157003 0.820677 0.242395 O\n0.363640 0.846905 0.448589 O\n0.395128 0.841431 0.103897 O\n0.660731 0.373928 0.263145 O\n0.636360 0.153095 0.448589 O\n0.136360 0.346905 0.551411 O\n0.604872 0.158569 0.103897 O\n0.153095 0.636360 0.551411 O\n",
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{
"id": "mp-1207500",
"created_at": "2022-09-04T14:39:47.893235Z",
"structure_string": "Zn5 H2 N2 O14\n1.0\n3.104827 9.438201 0.000000\n-3.104827 9.438201 0.000000\n0.000000 0.359095 5.315657\nZn H N O\n5 2 2 14\ndirect\n0.756950 0.243050 0.000000 Zn\n0.243050 0.756950 0.000000 Zn\n0.907876 0.907876 0.514086 Zn\n0.092124 0.092124 0.485914 Zn\n0.500000 0.500000 0.500000 Zn\n0.820103 0.820103 0.491432 H\n0.179897 0.179897 0.508568 H\n0.721325 0.721325 0.998086 N\n0.278675 0.278675 0.001914 N\n0.309159 0.802762 0.321581 O\n0.690841 0.197238 0.678419 O\n0.197238 0.690841 0.678419 O\n0.802762 0.309159 0.321581 O\n0.306633 0.306633 0.208303 O\n0.693367 0.693367 0.791697 O\n0.943921 0.943921 0.164990 O\n0.056079 0.056079 0.835010 O\n0.684904 0.684904 0.202823 O\n0.315096 0.315096 0.797177 O\n0.450576 0.450576 0.176490 O\n0.549424 0.549424 0.823510 O\n0.788189 0.788189 0.001789 O\n0.211811 0.211811 0.998211 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Zn",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Zn",
"density": 3.097140434680966,
"density_atomic": 0.07382683700588022,
"volume": 311.5398266103162,
"volume_molar": 8.15711603562312,
"formula_full": "Zn5 H2 N2 O14",
"formula_reduced": "Zn5H2(NO7)2",
"formula_anonymous": "A2B2C5D14",
"energy": -111.89815734999998,
"energy_per_atom": -4.865137276086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.28015735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.879000Z",
"spacegroup": 12
},
{
"id": "mp-757452",
"created_at": "2022-09-04T14:39:39.259736Z",
"structure_string": "Mn3 Fe2 Co1 P6 O24\n1.0\n7.286332 -4.267521 0.000000\n7.286332 4.267521 0.000000\n4.786894 0.000000 6.956149\nMn Fe Co P O\n3 2 1 6 24\ndirect\n0.641336 0.641336 0.641336 Mn\n0.858773 0.858773 0.858773 Mn\n0.358027 0.358027 0.358027 Mn\n0.000959 0.000959 0.000959 Fe\n0.499263 0.499263 0.499263 Fe\n0.140357 0.140357 0.140357 Co\n0.960651 0.248383 0.539588 P\n0.539588 0.960651 0.248383 P\n0.248383 0.539588 0.960651 P\n0.752160 0.458328 0.039673 P\n0.458328 0.039673 0.752160 P\n0.039673 0.752160 0.458328 P\n0.509903 0.117730 0.310973 O\n0.310973 0.509903 0.117730 O\n0.117730 0.310973 0.509903 O\n0.941407 0.089122 0.743645 O\n0.991090 0.186147 0.383030 O\n0.758977 0.412871 0.557956 O\n0.743645 0.941407 0.089122 O\n0.557956 0.758977 0.412871 O\n0.813114 0.617314 0.007571 O\n0.412871 0.557956 0.758977 O\n0.915880 0.257963 0.055447 O\n0.617314 0.007571 0.813114 O\n0.383030 0.991090 0.186147 O\n0.089122 0.743645 0.941407 O\n0.586669 0.445602 0.237855 O\n0.186147 0.383030 0.991090 O\n0.445602 0.237855 0.586669 O\n0.257963 0.055447 0.915880 O\n0.237855 0.586669 0.445602 O\n0.007571 0.813114 0.617314 O\n0.055447 0.915880 0.257963 O\n0.883131 0.683483 0.495622 O\n0.683483 0.495622 0.883131 O\n0.495622 0.883131 0.683483 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.4748940990613413,
"density_atomic": 0.08321833193234936,
"volume": 432.5969911204837,
"volume_molar": 7.236555480222286,
"formula_full": "Mn3 Fe2 Co1 P6 O24",
"formula_reduced": "Mn3Fe2Co(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -283.46450495,
"energy_per_atom": -7.874014026388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.82250495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.241000Z",
"spacegroup": 146
}
]
}