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{
"id": "mp-1272506",
"created_at": "2022-09-04T14:46:20.604298Z",
"structure_string": "Ba4 Fe2 W2 O12\n1.0\n1.702511 4.761760 -2.923001\n5.031746 0.030293 8.774085\n3.392115 -4.785497 -0.031443\nBa Fe W O\n4 2 2 12\ndirect\n0.372673 0.124550 0.626253 Ba\n0.877742 0.624821 0.123054 Ba\n0.127296 0.375426 0.873717 Ba\n0.622170 0.875164 0.376857 Ba\n0.250152 0.749990 0.750126 Fe\n0.750174 0.250124 0.250257 Fe\n0.503884 0.500139 0.497911 W\n0.996106 0.999861 0.002086 W\n0.151251 0.381843 0.379681 O\n0.636817 0.880257 0.883970 O\n0.874544 0.119391 0.122245 O\n0.387287 0.618748 0.616035 O\n0.625451 0.380597 0.377741 O\n0.112703 0.881230 0.883918 O\n0.348703 0.118145 0.120277 O\n0.863119 0.619729 0.615970 O\n0.877046 0.117306 0.650326 O\n0.388736 0.617984 0.144976 O\n0.622938 0.382688 0.849614 O\n0.111208 0.882008 0.354985 O\n",
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{
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"formula_full": "Yb1 Sb1",
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"updated_at": "2021-11-28T01:37:26.677000Z",
"spacegroup": 225
},
{
"id": "mp-1520339",
"created_at": "2022-09-04T14:46:20.639360Z",
"structure_string": "Sr2 Ca1 Cr1 O6\n1.0\n0.000000 -4.077595 -4.077595\n4.077595 0.000000 -4.077595\n4.077595 -4.077595 0.000000\nSr Ca Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cr\n0.726229 0.273771 0.273771 O\n0.273771 0.726229 0.726229 O\n0.726229 0.273771 0.726229 O\n0.273771 0.726229 0.273771 O\n0.726229 0.726229 0.273771 O\n0.273771 0.273771 0.726229 O\n",
"nsites": 10,
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"elements": [
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"density": 4.449229286160926,
"density_atomic": 0.0737492724378591,
"volume": 135.5945580131108,
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"formula_full": "Sr2 Ca1 Cr1 O6",
"formula_reduced": "Sr2CaCrO6",
"formula_anonymous": "ABC2D6",
"energy": -70.4924867,
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"spacegroup": 225
},
{
"id": "mp-973579",
"created_at": "2022-09-04T14:46:20.640141Z",
"structure_string": "Fe1 Pb1 O3\n1.0\n3.947544 0.000000 0.000000\n0.000000 3.947544 0.000000\n0.000000 0.000000 3.947544\nFe Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 61.514987243627175,
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"formula_full": "Fe1 Pb1 O3",
"formula_reduced": "FePbO3",
"formula_anonymous": "ABC3",
"energy": -33.80998104,
"energy_per_atom": -6.761996207999999,
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"updated_at": "2021-11-28T01:37:27.724000Z",
"spacegroup": 221
},
{
"id": "mp-755937",
"created_at": "2022-09-04T14:46:20.641351Z",
"structure_string": "Cr4 Bi4 O16\n1.0\n-1.890464 0.000203 6.754287\n7.043458 -0.000169 -0.168941\n-0.000172 7.302343 0.000176\nCr Bi O\n4 4 16\ndirect\n0.603492 0.297920 0.663864 Cr\n0.103490 0.797970 0.836161 Cr\n0.896521 0.202042 0.163865 Cr\n0.396508 0.702088 0.336111 Cr\n0.440998 0.203167 0.151662 Bi\n0.059030 0.296851 0.651667 Bi\n0.940975 0.703152 0.348351 Bi\n0.559020 0.796837 0.848314 Bi\n0.660715 0.031483 0.104760 O\n0.839286 0.468478 0.604747 O\n0.160720 0.531507 0.395238 O\n0.339308 0.968505 0.895247 O\n0.980015 0.116641 0.352560 O\n0.519977 0.383331 0.852575 O\n0.480003 0.616658 0.147423 O\n0.019969 0.883349 0.647442 O\n0.722134 0.112244 0.712351 O\n0.777881 0.387739 0.212352 O\n0.222103 0.612278 0.787667 O\n0.277846 0.887763 0.287629 O\n0.444747 0.250990 0.485108 O\n0.055257 0.248962 0.985082 O\n0.944757 0.751048 0.014941 O\n0.555247 0.748998 0.514882 O\n",
"nsites": 24,
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"elements": [
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"Bi",
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"chemical_system": "Bi-Cr-O",
"density": 6.255406884400063,
"density_atomic": 0.06955189496384205,
"volume": 345.0660835693532,
"volume_molar": 8.658485528152369,
"formula_full": "Cr4 Bi4 O16",
"formula_reduced": "CrBiO4",
"formula_anonymous": "ABC4",
"energy": -174.88869426,
"energy_per_atom": -7.2870289275,
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"updated_at": "2021-11-28T01:37:27.589000Z",
"spacegroup": 14
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{
"id": "mp-1207709",
"created_at": "2022-09-04T14:46:20.615449Z",
"structure_string": "Y4 Mn4 Ga4 O20\n1.0\n5.759209 0.000000 0.000000\n0.000000 7.393355 0.000000\n0.000000 0.000000 8.556367\nY Mn Ga O\n4 4 4 20\ndirect\n0.500000 0.366497 0.331616 Y\n0.500000 0.633503 0.668384 Y\n0.500000 0.133503 0.831616 Y\n0.500000 0.866497 0.168384 Y\n0.248613 0.000000 0.500000 Mn\n0.751387 0.000000 0.500000 Mn\n0.751387 0.500000 0.000000 Mn\n0.248613 0.500000 0.000000 Mn\n0.000000 0.109563 0.146082 Ga\n0.000000 0.890437 0.853918 Ga\n0.000000 0.390437 0.646082 Ga\n0.000000 0.609563 0.353918 Ga\n0.500000 0.339922 0.058213 O\n0.500000 0.660078 0.941787 O\n0.500000 0.160078 0.558213 O\n0.500000 0.839922 0.441787 O\n0.228323 0.000000 0.000000 O\n0.771677 0.000000 0.000000 O\n0.771677 0.500000 0.500000 O\n0.228323 0.500000 0.500000 O\n0.258247 0.108036 0.293843 O\n0.741753 0.891964 0.706157 O\n0.258247 0.891964 0.706157 O\n0.741753 0.391964 0.793843 O\n0.741753 0.108036 0.293843 O\n0.258247 0.608036 0.206157 O\n0.741753 0.608036 0.206157 O\n0.258247 0.391964 0.793843 O\n0.000000 0.350475 0.071984 O\n0.000000 0.649525 0.928016 O\n0.000000 0.149525 0.571984 O\n0.000000 0.850475 0.428016 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 5.352022455564699,
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"volume": 364.3290514851372,
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"formula_full": "Y4 Mn4 Ga4 O20",
"formula_reduced": "YMnGaO5",
"formula_anonymous": "ABCD5",
"energy": -260.21108777,
"energy_per_atom": -8.1315964928125,
"energy_above_hull": null,
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"spacegroup": 55
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{
"id": "mp-861612",
"created_at": "2022-09-04T14:46:20.619600Z",
"structure_string": "Cr2 Fe2 P4 O16\n1.0\n5.848363 0.000000 0.000000\n0.000000 4.837312 0.000000\n0.000000 0.176520 9.963840\nCr Fe P O\n2 2 4 16\ndirect\n0.750000 0.471705 0.772092 Cr\n0.250000 0.528295 0.227908 Cr\n0.250000 0.968643 0.729319 Fe\n0.750000 0.031357 0.270681 Fe\n0.250000 0.409576 0.907691 P\n0.750000 0.919667 0.595485 P\n0.250000 0.080333 0.404515 P\n0.750000 0.590424 0.092309 P\n0.750000 0.669820 0.943848 O\n0.250000 0.722816 0.884679 O\n0.044953 0.266039 0.830995 O\n0.455047 0.266039 0.830995 O\n0.953445 0.767261 0.672722 O\n0.546555 0.767261 0.672722 O\n0.750000 0.231180 0.613614 O\n0.250000 0.151869 0.553193 O\n0.750000 0.848131 0.446807 O\n0.250000 0.768820 0.386386 O\n0.046555 0.232739 0.327278 O\n0.453445 0.232739 0.327278 O\n0.544953 0.733961 0.169005 O\n0.955047 0.733961 0.169005 O\n0.750000 0.277184 0.115321 O\n0.250000 0.330180 0.056152 O\n",
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"density": 3.508447888000611,
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"formula_full": "Cr2 Fe2 P4 O16",
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{
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"structure_string": "K1 Na2 Al1 F6\n1.0\n0.000000 4.280876 4.280876\n4.280876 0.000000 4.280876\n4.280876 4.280876 0.000000\nK Na Al F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Al\n0.213070 0.213070 0.786930 F\n0.213070 0.786930 0.786930 F\n0.786930 0.786930 0.213070 F\n0.213070 0.786930 0.213070 F\n0.786930 0.213070 0.786930 F\n0.786930 0.213070 0.213070 F\n",
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{
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.697813 -2.940698 0.000000\n1.697813 2.940698 0.000000\n0.000000 0.000000 38.757138\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333333 0.666667 0.330135 Te\n0.333333 0.666667 0.706151 Te\n0.333333 0.666667 0.233509 Te\n0.333333 0.666667 0.608909 Te\n0.666667 0.333333 0.281808 Mo\n0.333333 0.666667 0.093898 W\n0.333333 0.666667 0.469644 W\n0.666667 0.333333 0.657540 W\n0.666667 0.333333 0.051191 Se\n0.666667 0.333333 0.136641 Se\n0.666667 0.333333 0.430811 S\n0.666667 0.333333 0.508510 S\n",
"nsites": 12,
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"formula_full": "Te4 Mo1 W3 Se2 S2",
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{
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"structure_string": "S6 Cl2\n1.0\n4.420362 -7.656292 0.000000\n4.420362 7.656292 0.000000\n0.000000 0.000000 2.936169\nS Cl\n6 2\ndirect\n0.120354 0.240709 0.250000 S\n0.759291 0.879646 0.250000 S\n0.120354 0.879646 0.250000 S\n0.879646 0.759291 0.750000 S\n0.240709 0.120354 0.750000 S\n0.879646 0.120354 0.750000 S\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n",
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{
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"structure_string": "Pm1 Tm1 Zn2\n1.0\n0.000000 3.596819 3.596819\n3.596819 0.000000 3.596819\n3.596819 3.596819 0.000000\nPm Tm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
"id": "mp-1222793",
"created_at": "2022-09-04T14:46:20.812636Z",
"structure_string": "Na2 Ni8 P8 O44\n1.0\n-8.344965 0.000000 2.123683\n-0.236020 0.000000 -8.540125\n0.000000 -12.360042 0.000000\nNa Ni P O\n2 8 8 44\ndirect\n0.362699 0.487103 0.187290 Na\n0.637301 0.512897 0.687290 Na\n0.296354 0.009803 0.376810 Ni\n0.703646 0.990197 0.876810 Ni\n0.711515 0.010316 0.376826 Ni\n0.288485 0.989684 0.876826 Ni\n0.199356 0.978440 0.623227 Ni\n0.800644 0.021560 0.123227 Ni\n0.787572 0.974372 0.623281 Ni\n0.212428 0.025628 0.123281 Ni\n0.549151 0.219601 0.222459 P\n0.450849 0.780399 0.722459 P\n0.542771 0.194497 0.557693 P\n0.457229 0.805503 0.057693 P\n0.952026 0.781641 0.448051 P\n0.047974 0.218359 0.948051 P\n0.954150 0.780989 0.788184 P\n0.045850 0.219011 0.288184 P\n0.110798 0.803981 0.850300 O\n0.889202 0.196019 0.350300 O\n0.391557 0.209258 0.159963 O\n0.608443 0.790742 0.659963 O\n0.825275 0.882090 0.478247 O\n0.174725 0.117910 0.978247 O\n0.373980 0.098506 0.524258 O\n0.626020 0.901494 0.024258 O\n0.085331 0.396233 0.615610 O\n0.914669 0.603767 0.115610 O\n0.920058 0.618775 0.506287 O\n0.079942 0.381225 0.006287 O\n0.266242 0.105275 0.747930 O\n0.733758 0.894725 0.247930 O\n0.222259 0.897115 0.245647 O\n0.777741 0.102885 0.745647 O\n0.890729 0.608414 0.750813 O\n0.109271 0.391586 0.250813 O\n0.552291 0.228980 0.680440 O\n0.447709 0.771020 0.180440 O\n0.520493 0.086997 0.314122 O\n0.479507 0.913003 0.814122 O\n0.978533 0.903808 0.689178 O\n0.021467 0.096192 0.189178 O\n0.440183 0.748743 0.424930 O\n0.559817 0.251257 0.924930 O\n0.597002 0.389584 0.270412 O\n0.402998 0.610416 0.770412 O\n0.395344 0.602427 0.416258 O\n0.604656 0.397573 0.916258 O\n0.053484 0.257429 0.584370 O\n0.946516 0.742571 0.084370 O\n0.941410 0.737906 0.327739 O\n0.058590 0.262094 0.827739 O\n0.581580 0.366502 0.512597 O\n0.418420 0.633498 0.012597 O\n0.665232 0.092363 0.524422 O\n0.334768 0.907637 0.024422 O\n0.682281 0.193659 0.146528 O\n0.317719 0.806341 0.646528 O\n0.119763 0.887609 0.477057 O\n0.880237 0.112391 0.977057 O\n0.820737 0.815882 0.862230 O\n0.179263 0.184118 0.362230 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Na",
"Ni",
"P",
"O"
],
"chemical_system": "Na-Ni-O-P",
"density": 2.7467094655996007,
"density_atomic": 0.06989389285013506,
"volume": 887.0589041726296,
"volume_molar": 8.616118682804721,
"formula_full": "Na2 Ni8 P8 O44",
"formula_reduced": "NaNi4(P2O11)2",
"formula_anonymous": "AB4C4D22",
"energy": -384.92085665,
"energy_per_atom": -6.208400913709678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.50885665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.4831638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.991000Z",
"spacegroup": 4
}
]
}