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{
"id": "mp-1215755",
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"structure_string": "Zn4 Te1 O3\n1.0\n-2.383646 -2.383646 0.000000\n-2.576874 2.576874 -5.179649\n2.576874 -2.576874 -5.179649\nZn Te O\n4 1 3\ndirect\n0.000000 0.994981 0.994981 Zn\n0.500000 0.937885 0.528510 Zn\n0.500000 0.528510 0.937885 Zn\n0.000000 0.552641 0.552641 Zn\n0.500000 0.364319 0.364319 Te\n0.000000 0.372561 0.874732 O\n0.000000 0.874732 0.372561 O\n0.500000 0.874372 0.874372 O\n",
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{
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"structure_string": "Cd4 Sn4 N8\n1.0\n6.134458 0.000000 0.000000\n0.000000 7.255930 0.000000\n0.000000 0.000000 5.815083\nCd Sn N\n4 4 8\ndirect\n0.583385 0.875765 0.997666 Cd\n0.416615 0.124235 0.497666 Cd\n0.916615 0.375765 0.497666 Cd\n0.083385 0.624235 0.997666 Cd\n0.576521 0.374220 0.999672 Sn\n0.423479 0.625780 0.499672 Sn\n0.923479 0.874220 0.499672 Sn\n0.076521 0.125780 0.999672 Sn\n0.565228 0.390597 0.358753 N\n0.434772 0.609403 0.858753 N\n0.934772 0.890597 0.858753 N\n0.065228 0.109403 0.358753 N\n0.598045 0.859287 0.393909 N\n0.401955 0.140713 0.893909 N\n0.901955 0.359287 0.893909 N\n0.098045 0.640713 0.393909 N\n",
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"formula_full": "Cd4 Sn4 N8",
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{
"id": "mp-682064",
"created_at": "2022-09-04T14:42:53.043273Z",
"structure_string": "Na4 Mn2 P4 O14\n1.0\n5.380568 0.000000 0.000000\n-1.858637 6.402118 0.000000\n-0.871360 -3.612723 8.781194\nNa Mn P O\n4 2 4 14\ndirect\n0.619856 0.407563 0.728570 Na\n0.380144 0.592437 0.271430 Na\n0.910048 0.255550 0.964309 Na\n0.089952 0.744450 0.035691 Na\n0.726007 0.237571 0.362881 Mn\n0.273993 0.762429 0.637119 Mn\n0.132299 0.226418 0.611017 P\n0.867701 0.773582 0.388983 P\n0.702031 0.803864 0.865736 P\n0.297969 0.196136 0.134264 P\n0.899390 0.676353 0.832594 O\n0.769907 0.578114 0.330699 O\n0.230093 0.421886 0.669301 O\n0.868163 0.061689 0.759027 O\n0.031382 0.280317 0.480472 O\n0.100610 0.323647 0.167406 O\n0.968618 0.719683 0.519528 O\n0.646342 0.881830 0.420460 O\n0.353658 0.118170 0.579540 O\n0.360364 0.177464 0.973500 O\n0.131837 0.938311 0.240973 O\n0.448495 0.724430 0.821187 O\n0.551505 0.275570 0.178813 O\n0.639636 0.822536 0.026500 O\n",
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"formula_full": "Na4 Mn2 P4 O14",
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"energy": -120.68994755,
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"spacegroup": 2
},
{
"id": "mp-1181921",
"created_at": "2022-09-04T14:42:53.068609Z",
"structure_string": "Ca2 S2 O12\n1.0\n6.844399 4.475332 0.000000\n-6.844399 4.475332 0.000000\n0.000000 3.569797 5.226258\nCa S O\n2 2 12\ndirect\n0.739038 0.260962 0.500000 Ca\n0.260962 0.739038 0.500000 Ca\n0.748987 0.251013 0.000000 S\n0.251013 0.748987 0.000000 S\n0.004547 0.420967 0.588663 O\n0.420967 0.004547 0.588663 O\n0.995453 0.579033 0.411337 O\n0.579033 0.995453 0.411337 O\n0.784233 0.410912 0.077634 O\n0.410912 0.784233 0.077634 O\n0.215767 0.589088 0.922366 O\n0.589088 0.215767 0.922366 O\n0.954947 0.045053 0.500000 O\n0.045053 0.954947 0.500000 O\n0.544864 0.455136 0.500000 O\n0.455136 0.544864 0.500000 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ca-O-S",
"density": 1.7440830746550138,
"density_atomic": 0.04997336151472283,
"volume": 320.1705771841301,
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"formula_full": "Ca2 S2 O12",
"formula_reduced": "CaSO6",
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"energy": -90.90958115,
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"spacegroup": 12
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{
"id": "mp-1208064",
"created_at": "2022-09-04T14:42:53.068349Z",
"structure_string": "U2 Mn2 Mo8 O32\n1.0\n6.625692 0.000000 0.000000\n0.000000 7.989312 0.000000\n0.000000 7.938639 11.636276\nU Mn Mo O\n2 2 8 32\ndirect\n0.295809 0.500000 0.750000 U\n0.704191 0.500000 0.250000 U\n0.692700 0.000000 0.250000 Mn\n0.307300 0.000000 0.750000 Mn\n0.829515 0.302780 0.910564 Mo\n0.170485 0.697220 0.089436 Mo\n0.829515 0.697220 0.589436 Mo\n0.170485 0.302780 0.410564 Mo\n0.823086 0.812113 0.901364 Mo\n0.176914 0.187887 0.098636 Mo\n0.823086 0.187887 0.598636 Mo\n0.176914 0.812113 0.401364 Mo\n0.846906 0.313519 0.433745 O\n0.153094 0.686481 0.566255 O\n0.846065 0.411586 0.596126 O\n0.153935 0.588414 0.403874 O\n0.841579 0.090030 0.903570 O\n0.158421 0.909970 0.096430 O\n0.940070 0.000000 0.750000 O\n0.059930 0.000000 0.250000 O\n0.298540 0.268033 0.748791 O\n0.701460 0.731967 0.251209 O\n0.433389 0.869826 0.368092 O\n0.566611 0.130174 0.631908 O\n0.153094 0.313519 0.933745 O\n0.846906 0.686481 0.066255 O\n0.298540 0.731967 0.751209 O\n0.701460 0.268033 0.248791 O\n0.844296 0.181888 0.067431 O\n0.155704 0.818112 0.932569 O\n0.569597 0.373753 0.872602 O\n0.430403 0.626247 0.127398 O\n0.566611 0.869826 0.868092 O\n0.433389 0.130174 0.131908 O\n0.158421 0.090030 0.403570 O\n0.841579 0.909970 0.596430 O\n0.940794 0.500000 0.750000 O\n0.059206 0.500000 0.250000 O\n0.569597 0.626247 0.627398 O\n0.430403 0.373753 0.372602 O\n0.846065 0.588414 0.903874 O\n0.153935 0.411586 0.096126 O\n0.844296 0.818112 0.432569 O\n0.155704 0.181888 0.567431 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 615.9630189299136,
"volume_molar": 8.430490915796556,
"formula_full": "U2 Mn2 Mo8 O32",
"formula_reduced": "UMn(MoO4)4",
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"spacegroup": 13
},
{
"id": "mp-1209925",
"created_at": "2022-09-04T14:42:53.075337Z",
"structure_string": "Nd2 Zn1 Sb2 O1\n1.0\n3.525617 0.000000 0.000000\n0.000000 3.525617 0.000000\n0.000000 0.000000 15.966962\nNd Zn Sb O\n2 1 2 1\ndirect\n0.500000 0.500000 0.631380 Nd\n0.500000 0.500000 0.368620 Nd\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.158860 Sb\n0.500000 0.500000 0.841140 Sb\n0.500000 0.500000 0.500000 O\n",
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"density": 5.132265245147041,
"density_atomic": 0.03023143034077459,
"volume": 198.4689421693525,
"volume_molar": 19.920131770535672,
"formula_full": "Nd2 Zn1 Sb2 O1",
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{
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"structure_string": "V3 Ni1 P4 O16\n1.0\n5.867872 0.000000 0.000000\n0.000000 4.854799 0.000000\n0.000000 0.058169 10.018801\nV Ni P O\n3 1 4 16\ndirect\n0.000000 0.483661 0.771767 V\n0.500000 0.540660 0.222839 V\n0.500000 0.978668 0.729467 V\n0.000000 0.041543 0.275660 Ni\n0.500000 0.099274 0.399379 P\n0.500000 0.412181 0.906757 P\n0.000000 0.563217 0.095953 P\n0.000000 0.917658 0.594426 P\n0.500000 0.149915 0.549112 O\n0.300415 0.253761 0.324771 O\n0.699585 0.253761 0.324771 O\n0.000000 0.225307 0.622820 O\n0.000000 0.254503 0.109984 O\n0.295867 0.264854 0.833082 O\n0.704133 0.264854 0.833082 O\n0.500000 0.335526 0.056435 O\n0.000000 0.656725 0.951179 O\n0.790257 0.704645 0.173071 O\n0.209743 0.704645 0.173071 O\n0.500000 0.722417 0.885242 O\n0.500000 0.786722 0.374384 O\n0.795793 0.768679 0.672238 O\n0.204207 0.768679 0.672238 O\n0.000000 0.848146 0.448270 O\n",
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{
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"structure_string": "Yb3 Os1\n1.0\n-2.429005 2.429005 3.880579\n2.429005 -2.429005 3.880579\n2.429005 2.429005 -3.880579\nYb Os\n3 1\ndirect\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Os\n",
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{
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"created_at": "2022-09-04T14:42:51.769495Z",
"structure_string": "Li2 Ga1 Si1\n1.0\n0.000000 3.150904 3.150904\n3.150904 0.000000 3.150904\n3.150904 3.150904 0.000000\nLi Ga Si\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 Si\n",
"nsites": 4,
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"formula_full": "Li2 Ga1 Si1",
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"spacegroup": 216
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{
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"created_at": "2022-09-04T14:42:53.169370Z",
"structure_string": "Ba1 Sr1 Tl2\n1.0\n0.000000 4.224531 4.224531\n4.224531 0.000000 4.224531\n4.224531 4.224531 0.000000\nBa Sr Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"formula_full": "Ba1 Sr1 Tl2",
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"spacegroup": 225
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{
"id": "mp-1176622",
"created_at": "2022-09-04T14:42:53.174747Z",
"structure_string": "Li2 Mn2 F8\n1.0\n-3.175170 3.175170 3.522655\n3.175170 -3.175170 3.522655\n3.175170 3.175170 -3.522655\nLi Mn F\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.696180 0.487658 0.791478 F\n0.095298 0.303820 0.791478 F\n0.512342 0.303820 0.208522 F\n0.696180 0.904702 0.208522 F\n0.053820 0.345298 0.291478 F\n0.237658 0.946180 0.291478 F\n0.654702 0.946180 0.708522 F\n0.053820 0.762342 0.708522 F\n",
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"formula_full": "Li2 Mn2 F8",
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{
"id": "mp-35267",
"created_at": "2022-09-04T14:42:54.371990Z",
"structure_string": "Al5 Cu1 S8\n1.0\n0.000000 5.003915 5.003915\n5.003915 0.000000 5.003915\n5.003915 5.003915 0.000000\nAl Cu S\n5 1 8\ndirect\n0.868136 0.395591 0.868136 Al\n0.395591 0.868136 0.868136 Al\n0.868136 0.868136 0.395591 Al\n0.868136 0.868136 0.868136 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Cu\n0.631883 0.631883 0.631883 S\n0.631883 0.631883 0.104350 S\n0.104350 0.631883 0.631883 S\n0.631883 0.104350 0.631883 S\n0.116509 0.650473 0.116509 S\n0.650473 0.116509 0.116509 S\n0.116509 0.116509 0.650473 S\n0.116509 0.116509 0.116509 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Cu",
"S"
],
"chemical_system": "Al-Cu-S",
"density": 3.0149187751164326,
"density_atomic": 0.05586866172939213,
"volume": 250.58770993676217,
"volume_molar": 10.779103299751661,
"formula_full": "Al5 Cu1 S8",
"formula_reduced": "Al5CuS8",
"formula_anonymous": "AB5C8",
"energy": -73.82603742,
"energy_per_atom": -5.273288387142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.80203742,
"band_gap": 1.4217000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.682000Z",
"spacegroup": 216
}
]
}