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{
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{
"id": "mp-10260",
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"structure_string": "Ni3 Sb1\n1.0\n0.000000 2.959249 2.959249\n2.959249 0.000000 2.959249\n2.959249 2.959249 0.000000\nNi Sb\n3 1\ndirect\n0.500000 0.500000 0.500000 Ni\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-1211595",
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"spacegroup": 2
},
{
"id": "mp-705932",
"created_at": "2022-09-04T14:43:24.878666Z",
"structure_string": "Sr20 P12 Cl2 O48 F2\n1.0\n7.302678 0.000000 0.000000\n0.000000 9.939063 0.000000\n0.000000 0.000125 17.213849\nSr P Cl O F\n20 12 2 48 2\ndirect\n0.246004 0.747732 0.996452 Sr\n0.250866 0.615940 0.624501 Sr\n0.999160 0.498921 0.833119 Sr\n0.499092 0.499241 0.832809 Sr\n0.750892 0.370379 0.620062 Sr\n0.251213 0.252598 0.495894 Sr\n0.246606 0.131779 0.873702 Sr\n0.246666 0.122776 0.129416 Sr\n0.499818 0.998880 0.666384 Sr\n0.999574 0.999236 0.666092 Sr\n0.999818 0.001120 0.333616 Sr\n0.499574 0.000764 0.333908 Sr\n0.746666 0.877224 0.870584 Sr\n0.746606 0.868221 0.126298 Sr\n0.751213 0.747402 0.504106 Sr\n0.250892 0.629621 0.379938 Sr\n0.499160 0.501079 0.166881 Sr\n0.999092 0.500759 0.167191 Sr\n0.750866 0.384060 0.375499 Sr\n0.746004 0.252268 0.003548 Sr\n0.750936 0.668560 0.698678 P\n0.749784 0.611766 0.983489 P\n0.250895 0.285820 0.683611 P\n0.749985 0.219022 0.813137 P\n0.749957 0.170501 0.203179 P\n0.751045 0.116079 0.485116 P\n0.251045 0.883921 0.514884 P\n0.249957 0.829499 0.796821 P\n0.249985 0.780978 0.186863 P\n0.750895 0.714180 0.316389 P\n0.249784 0.388234 0.016511 P\n0.250936 0.331440 0.301322 P\n0.475588 0.000438 0.000028 Cl\n0.975588 0.999562 0.999972 Cl\n0.923663 0.686999 0.954987 O\n0.578641 0.692926 0.957350 O\n0.251355 0.685776 0.833103 O\n0.748472 0.670431 0.789651 O\n0.579520 0.590443 0.669905 O\n0.923767 0.590161 0.672054 O\n0.745581 0.473164 0.940509 O\n0.250989 0.408031 0.740488 O\n0.251388 0.407248 0.926575 O\n0.745979 0.352330 0.765100 O\n0.079791 0.289589 0.629963 O\n0.423603 0.286473 0.631006 O\n0.924076 0.223827 0.865116 O\n0.578658 0.217492 0.866859 O\n0.923914 0.195594 0.459162 O\n0.579836 0.198720 0.460230 O\n0.251302 0.184942 0.333947 O\n0.746036 0.175884 0.293821 O\n0.248538 0.150285 0.729954 O\n0.578944 0.090173 0.175620 O\n0.923842 0.089865 0.179577 O\n0.751233 0.093316 0.574778 O\n0.751621 0.092777 0.759329 O\n0.248825 0.021346 0.559096 O\n0.748825 0.978654 0.440904 O\n0.251621 0.907223 0.240671 O\n0.251233 0.906684 0.425222 O\n0.078944 0.909827 0.824380 O\n0.423842 0.910135 0.820423 O\n0.748538 0.849715 0.270046 O\n0.246036 0.824116 0.706179 O\n0.751302 0.815058 0.666053 O\n0.423914 0.804406 0.540838 O\n0.079836 0.801280 0.539770 O\n0.424076 0.776173 0.134884 O\n0.078658 0.782508 0.133141 O\n0.579791 0.710411 0.370037 O\n0.923603 0.713527 0.368994 O\n0.245979 0.647670 0.234900 O\n0.751388 0.592752 0.073425 O\n0.750989 0.591969 0.259512 O\n0.245581 0.526836 0.059491 O\n0.079520 0.409557 0.330095 O\n0.423767 0.409839 0.327946 O\n0.248472 0.329569 0.210349 O\n0.751355 0.314224 0.166897 O\n0.423663 0.313001 0.045013 O\n0.078641 0.307074 0.042650 O\n0.275347 0.498769 0.499938 F\n0.775347 0.501231 0.500062 F\n",
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"elements": [
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"chemical_system": "Cl-F-O-P-Sr",
"density": 3.9884449050891524,
"density_atomic": 0.06723163950806378,
"volume": 1249.4117444499477,
"volume_molar": 8.957301657469921,
"formula_full": "Sr20 P12 Cl2 O48 F2",
"formula_reduced": "Sr10P6ClO24F",
"formula_anonymous": "ABC6D10E24",
"energy": -627.69863081,
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"updated_at": "2021-11-28T01:36:19.083000Z",
"spacegroup": 4
},
{
"id": "mp-1029775",
"created_at": "2022-09-04T14:43:24.886798Z",
"structure_string": "Ba4 Mn4 N8\n1.0\n2.906661 -5.733241 0.000000\n2.906661 5.733241 0.000000\n0.000000 0.000000 7.794739\nBa Mn N\n4 4 8\ndirect\n0.843476 0.156524 0.559746 Ba\n0.156524 0.843476 0.440254 Ba\n0.656524 0.343476 0.059746 Ba\n0.343476 0.656524 0.940254 Ba\n0.549729 0.450271 0.633764 Mn\n0.450271 0.549729 0.366236 Mn\n0.950271 0.049729 0.133764 Mn\n0.049729 0.950271 0.866236 Mn\n0.889582 0.110418 0.915109 N\n0.110418 0.889582 0.084891 N\n0.610418 0.389582 0.415109 N\n0.389582 0.610418 0.584891 N\n0.335150 0.164850 0.750000 N\n0.164850 0.335150 0.250000 N\n0.664850 0.835150 0.250000 N\n0.835150 0.664850 0.750000 N\n",
"nsites": 16,
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"volume": 259.792228290367,
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"formula_full": "Ba4 Mn4 N8",
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{
"id": "mp-1186153",
"created_at": "2022-09-04T14:43:24.898404Z",
"structure_string": "Na1 Pb1 O3\n1.0\n4.303905 0.000000 0.000000\n0.000000 4.303905 0.000000\n0.000000 0.000000 4.303905\nNa Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 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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{
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"structure_string": "Ce4 Rh4 C8\n1.0\n3.878713 0.000000 0.000000\n0.000000 3.878713 0.000000\n0.000000 0.000000 15.446478\nCe Rh C\n4 4 8\ndirect\n0.144439 0.851403 0.624088 Ce\n0.855561 0.148597 0.124088 Ce\n0.851403 0.855561 0.374088 Ce\n0.148597 0.144439 0.874088 Ce\n0.354249 0.655475 0.219474 Rh\n0.645751 0.344525 0.719474 Rh\n0.655475 0.645751 0.969474 Rh\n0.344525 0.354249 0.469474 Rh\n0.335373 0.351807 0.336187 C\n0.664627 0.648193 0.836187 C\n0.351807 0.664627 0.086187 C\n0.648193 0.335373 0.586187 C\n0.350315 0.147683 0.264251 C\n0.649685 0.852317 0.764251 C\n0.147683 0.649685 0.014251 C\n0.852317 0.350315 0.514251 C\n",
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{
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"structure_string": "Ca2 Hg2 Pb2\n1.0\n2.575905 -4.461599 0.000000\n2.575905 4.461599 0.000000\n0.000000 0.000000 7.558704\nCa Hg Pb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.250000 Hg\n0.666667 0.333333 0.750000 Hg\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
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{
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"structure_string": "Au1 Cl1\n1.0\n-2.248431 2.710159 -2.857094\n2.248431 -2.647168 -2.746518\n-2.248431 -2.647168 -2.746518\nAu Cl\n1 1\ndirect\n0.003874 0.103116 0.099242 Au\n0.056126 0.706884 0.650758 Cl\n",
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"volume": 67.48309623709106,
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"formula_full": "Au1 Cl1",
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{
"id": "mp-1370917",
"created_at": "2022-09-04T14:43:24.874995Z",
"structure_string": "Li5 Mn3 Sn2 O10\n1.0\n5.340534 0.000000 0.000000\n-1.095464 5.278120 0.000000\n-1.567789 -2.817462 7.463410\nLi Mn Sn O\n5 3 2 10\ndirect\n0.228023 0.505868 0.399306 Li\n0.399693 0.500952 0.783371 Li\n0.500000 0.000000 0.500000 Li\n0.600307 0.499048 0.216629 Li\n0.771977 0.494132 0.600694 Li\n0.000000 0.500000 0.000000 Mn\n0.692445 0.993666 0.895207 Mn\n0.307555 0.006334 0.104793 Mn\n0.101445 0.010319 0.694449 Sn\n0.898555 0.989681 0.305551 Sn\n0.056342 0.234207 0.844136 O\n0.323585 0.749125 0.940577 O\n0.144259 0.776517 0.547324 O\n0.219374 0.266241 0.228940 O\n0.447833 0.239197 0.656411 O\n0.552167 0.760803 0.343589 O\n0.780626 0.733759 0.771060 O\n0.855741 0.223483 0.452676 O\n0.676415 0.250875 0.059423 O\n0.943658 0.765793 0.155864 O\n",
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"spacegroup": 2
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{
"id": "mp-1247335",
"created_at": "2022-09-04T14:43:24.908221Z",
"structure_string": "Mn2 Se1 N2\n1.0\n3.185903 0.008939 -0.007398\n-1.585210 2.745664 0.000000\n-0.021301 -0.012298 6.402383\nMn Se N\n2 1 2\ndirect\n0.663262 0.331631 0.680583 Mn\n0.336738 0.668369 0.319417 Mn\n0.000000 0.000000 0.000000 Se\n0.671541 0.335770 0.368068 N\n0.328459 0.664230 0.631932 N\n",
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{
"id": "mp-1179986",
"created_at": "2022-09-04T14:43:24.911678Z",
"structure_string": "P4 Pb2 O16\n1.0\n5.454446 0.000000 0.000000\n-2.701265 7.687715 0.000000\n-2.663684 -3.264797 7.525544\nP Pb O\n4 2 16\ndirect\n0.852653 0.213343 0.925164 P\n0.147347 0.786657 0.074836 P\n0.857598 0.746463 0.531853 P\n0.142402 0.253537 0.468147 P\n0.471666 0.713702 0.792400 Pb\n0.528334 0.286298 0.207600 Pb\n0.186200 0.326203 0.029434 O\n0.813800 0.673797 0.970566 O\n0.774691 0.236471 0.746286 O\n0.225309 0.763529 0.253714 O\n0.762763 0.009443 0.910872 O\n0.237237 0.990557 0.089128 O\n0.704581 0.311998 0.016861 O\n0.295419 0.688002 0.983139 O\n0.592505 0.694363 0.569763 O\n0.407495 0.305637 0.430237 O\n0.804891 0.595984 0.359705 O\n0.195109 0.404016 0.640295 O\n0.864787 0.942352 0.500603 O\n0.135213 0.057648 0.499397 O\n0.144865 0.810149 0.686540 O\n0.855135 0.189851 0.313460 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 4.179649682370052,
"density_atomic": 0.06971670616773562,
"volume": 315.5628142710712,
"volume_molar": 8.638016755282397,
"formula_full": "P4 Pb2 O16",
"formula_reduced": "P2PbO8",
"formula_anonymous": "AB2C8",
"energy": -141.92330991999998,
"energy_per_atom": -6.451059541818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.34730992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.828000Z",
"spacegroup": 2
},
{
"id": "mp-1094750",
"created_at": "2022-09-04T14:43:24.949705Z",
"structure_string": "Y1 Mg3\n1.0\n1.653993 -2.864799 0.000000\n1.653993 2.864799 0.000000\n0.000000 0.000000 10.932285\nY Mg\n1 3\ndirect\n0.666667 0.333333 0.500000 Y\n0.666667 0.333333 0.000000 Mg\n0.333333 0.666667 0.242118 Mg\n0.333333 0.666667 0.757882 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.5936705522753365,
"density_atomic": 0.038609237700251264,
"volume": 103.60214907775733,
"volume_molar": 15.597668119618971,
"formula_full": "Y1 Mg3",
"formula_reduced": "YMg3",
"formula_anonymous": "AB3",
"energy": -11.11269115,
"energy_per_atom": -2.7781727875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.11269115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0118467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.416000Z",
"spacegroup": 187
}
]
}