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{
"id": "mp-1518948",
"created_at": "2022-09-04T14:44:30.848616Z",
"structure_string": "Na1 Nd1 Nb4 O12\n1.0\n3.981867 -3.984727 0.000000\n3.981867 3.984727 0.000000\n0.000000 0.000000 7.991191\nNa Nd Nb O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 -0.000000 0.500000 Nd\n-0.000000 0.500000 0.247313 Nb\n-0.000000 0.500000 0.752687 Nb\n0.500000 -0.000000 0.752687 Nb\n0.500000 -0.000000 0.247313 Nb\n0.225208 0.225208 0.266647 O\n0.225208 0.225208 0.733353 O\n0.774792 0.774792 0.266647 O\n0.774792 0.774792 0.733353 O\n0.740478 0.259522 0.259738 O\n0.740478 0.259522 0.740262 O\n0.259522 0.740478 0.259738 O\n0.259522 0.740478 0.740262 O\n-0.000000 0.500000 0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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{
"id": "mp-729204",
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{
"id": "mp-1204974",
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"structure_string": "Sm2 Cd40 Pd4\n1.0\n0.000000 7.969037 7.969037\n7.969037 0.000000 7.969037\n7.969037 7.969037 0.000000\nSm Cd Pd\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.568550 0.302481 0.302481 Cd\n0.302481 0.568550 0.826489 Cd\n0.302481 0.826489 0.568550 Cd\n0.826489 0.302481 0.302481 Cd\n0.302481 0.302481 0.568550 Cd\n0.568550 0.826489 0.302481 Cd\n0.826489 0.568550 0.302481 Cd\n0.302481 0.302481 0.826489 Cd\n0.302481 0.568550 0.302481 Cd\n0.826489 0.302481 0.568550 Cd\n0.568550 0.302481 0.826489 Cd\n0.302481 0.826489 0.302481 Cd\n0.681450 0.947519 0.947519 Cd\n0.947519 0.681450 0.423511 Cd\n0.947519 0.423511 0.681450 Cd\n0.423511 0.947519 0.947519 Cd\n0.947519 0.947519 0.681450 Cd\n0.681450 0.423511 0.947519 Cd\n0.423511 0.681450 0.947519 Cd\n0.947519 0.947519 0.423511 Cd\n0.947519 0.681450 0.947519 Cd\n0.423511 0.947519 0.681450 Cd\n0.681450 0.947519 0.423511 Cd\n0.947519 0.423511 0.947519 Cd\n0.862044 0.862044 0.137956 Cd\n0.137956 0.137956 0.862044 Cd\n0.862044 0.137956 0.862044 Cd\n0.137956 0.862044 0.137956 Cd\n0.137956 0.862044 0.862044 Cd\n0.862044 0.137956 0.137956 Cd\n0.387956 0.387956 0.112044 Cd\n0.112044 0.112044 0.387956 Cd\n0.387956 0.112044 0.387956 Cd\n0.112044 0.387956 0.112044 Cd\n0.112044 0.387956 0.387956 Cd\n0.387956 0.112044 0.112044 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Pd\n0.125000 0.625000 0.125000 Pd\n0.125000 0.125000 0.625000 Pd\n0.125000 0.125000 0.125000 Pd\n",
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"volume": 1012.1561665847995,
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"formula_full": "Sm2 Cd40 Pd4",
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"spacegroup": 227
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{
"id": "mp-989624",
"created_at": "2022-09-04T14:44:30.886297Z",
"structure_string": "Ti4 P4 N12\n1.0\n4.357246 4.708596 0.000000\n-4.357246 4.708596 0.000000\n0.000000 1.006730 4.888672\nTi P N\n4 4 12\ndirect\n0.717594 0.282406 0.750000 Ti\n0.895927 0.104073 0.250000 Ti\n0.282406 0.717594 0.250000 Ti\n0.104073 0.895927 0.750000 Ti\n0.213360 0.386252 0.794427 P\n0.386252 0.213360 0.294427 P\n0.786640 0.613748 0.205573 P\n0.613748 0.786640 0.705573 P\n0.289482 0.419255 0.092426 N\n0.025274 0.215293 0.861345 N\n0.974726 0.784707 0.138655 N\n0.419255 0.289482 0.592426 N\n0.614182 0.146931 0.131457 N\n0.385818 0.853069 0.868543 N\n0.853069 0.385818 0.368543 N\n0.710518 0.580745 0.907574 N\n0.784707 0.974726 0.638655 N\n0.146931 0.614182 0.631457 N\n0.215293 0.025274 0.361345 N\n0.580745 0.710518 0.407574 N\n",
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"formula_full": "Ti4 P4 N12",
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},
{
"id": "mp-568603",
"created_at": "2022-09-04T14:44:30.917853Z",
"structure_string": "In10 Se10 Cl2\n1.0\n4.177033 0.000000 0.000000\n0.000000 9.392848 0.000000\n0.000000 0.787462 15.636287\nIn Se Cl\n10 10 2\ndirect\n0.750000 0.232279 0.708327 In\n0.250000 0.392505 0.143782 In\n0.250000 0.048764 0.348528 In\n0.750000 0.607495 0.856218 In\n0.750000 0.951236 0.651472 In\n0.250000 0.767721 0.291673 In\n0.750000 0.870065 0.063280 In\n0.250000 0.661164 0.554060 In\n0.750000 0.338836 0.445940 In\n0.250000 0.129935 0.936720 In\n0.750000 0.679552 0.195643 Se\n0.250000 0.041060 0.103330 Se\n0.750000 0.467259 0.602431 Se\n0.250000 0.320448 0.804357 Se\n0.750000 0.958940 0.896670 Se\n0.250000 0.163439 0.501476 Se\n0.750000 0.211112 0.289684 Se\n0.750000 0.836561 0.498524 Se\n0.250000 0.788888 0.710316 Se\n0.250000 0.532741 0.397569 Se\n0.250000 0.672762 0.002166 Cl\n0.750000 0.327238 0.997834 Cl\n",
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"elements": [
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"chemical_system": "Cl-In-Se",
"density": 5.43703734682273,
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{
"id": "mp-639724",
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"structure_string": "Si16 O32\n1.0\n4.981068 -7.075432 0.000000\n4.981068 7.075432 0.000000\n0.000000 0.000000 14.121463\nSi O\n16 32\ndirect\n0.049007 0.265643 0.981656 Si\n0.265643 0.049007 0.018344 Si\n0.734357 0.950993 0.518344 Si\n0.950993 0.734357 0.481656 Si\n0.950993 0.734357 0.018344 Si\n0.734357 0.950993 0.981656 Si\n0.265643 0.049007 0.481656 Si\n0.049007 0.265643 0.518344 Si\n0.891819 0.419601 0.140239 Si\n0.419601 0.891819 0.859761 Si\n0.580399 0.108181 0.359761 Si\n0.108181 0.580399 0.640239 Si\n0.108181 0.580399 0.859761 Si\n0.580399 0.108181 0.140239 Si\n0.419601 0.891819 0.640239 Si\n0.891819 0.419601 0.359761 Si\n0.887974 0.112026 0.950077 O\n0.112026 0.887974 0.049923 O\n0.887974 0.112026 0.549923 O\n0.112026 0.887974 0.450077 O\n0.012537 0.349097 0.078748 O\n0.349097 0.012537 0.921252 O\n0.650903 0.987463 0.421252 O\n0.987463 0.650903 0.578748 O\n0.987463 0.650903 0.921252 O\n0.650903 0.987463 0.078748 O\n0.349097 0.012537 0.578748 O\n0.012537 0.349097 0.421252 O\n0.203723 0.203723 0.000000 O\n0.796277 0.796277 0.500000 O\n0.796277 0.796277 0.000000 O\n0.203723 0.203723 0.500000 O\n0.095707 0.398844 0.896299 O\n0.398844 0.095707 0.103701 O\n0.601156 0.904293 0.603701 O\n0.904293 0.601156 0.396299 O\n0.904293 0.601156 0.103701 O\n0.601156 0.904293 0.896299 O\n0.398844 0.095707 0.396299 O\n0.095707 0.398844 0.603701 O\n0.950480 0.430530 0.250000 O\n0.430530 0.950480 0.750000 O\n0.569470 0.049520 0.250000 O\n0.049520 0.569470 0.750000 O\n0.701646 0.298354 0.129970 O\n0.298354 0.701646 0.870030 O\n0.701646 0.298354 0.370030 O\n0.298354 0.701646 0.629970 O\n",
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{
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"structure_string": "Li6 Sn2 B4 O12\n1.0\n-5.014354 0.000000 0.000000\n-0.047710 -7.254236 0.000000\n0.360324 2.834546 7.484251\nLi Sn B O\n6 2 4 12\ndirect\n0.820168 0.089074 0.938971 Li\n0.680522 0.942952 0.252296 Li\n0.672358 0.239754 0.622329 Li\n0.327642 0.760246 0.377671 Li\n0.319478 0.057048 0.747704 Li\n0.179832 0.910926 0.061029 Li\n0.867400 0.448009 0.326928 Sn\n0.132600 0.551991 0.673072 Sn\n0.833664 0.866901 0.573231 B\n0.657117 0.685205 0.896865 B\n0.342883 0.314795 0.103135 B\n0.166336 0.133099 0.426769 B\n0.895413 0.168160 0.392726 O\n0.776955 0.517635 0.776045 O\n0.796048 0.840959 0.010249 O\n0.716204 0.741410 0.406357 O\n0.692267 0.008937 0.690591 O\n0.626357 0.315711 0.108780 O\n0.373643 0.684289 0.891220 O\n0.307733 0.991063 0.309409 O\n0.283796 0.258590 0.593643 O\n0.203952 0.159041 0.989751 O\n0.223045 0.482365 0.223955 O\n0.104587 0.831840 0.607274 O\n",
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{
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"structure_string": "V1 Pd3\n1.0\n8.983225 -1.387003 0.000000\n8.983225 1.387003 0.000000\n8.769073 0.000000 2.392796\nV Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.254881 0.254881 0.254881 Pd\n0.500000 0.500000 0.500000 Pd\n0.745119 0.745119 0.745119 Pd\n",
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{
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"structure_string": "Ti1 Ni2 Sn1\n1.0\n0.000000 3.057054 3.057054\n3.057054 0.000000 3.057054\n3.057054 3.057054 0.000000\nTi Ni Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Na7 Mn16 O32\n1.0\n-4.231772 4.231772 8.415628\n4.231772 -4.231772 8.415628\n4.231772 4.231772 -8.415628\nNa Mn O\n7 16 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.123014 0.123014 0.492390 Na\n0.630624 0.630624 0.507610 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.876986 0.369376 0.000000 Na\n0.369376 0.876986 0.000000 Na\n0.433386 0.185427 0.495155 Mn\n0.185427 0.433386 0.495155 Mn\n0.690272 0.938231 0.504845 Mn\n0.938231 0.690272 0.504845 Mn\n0.309728 0.814573 0.247959 Mn\n0.566614 0.061769 0.752041 Mn\n0.814573 0.309728 0.247959 Mn\n0.061769 0.566614 0.752041 Mn\n0.437369 0.188365 0.000000 Mn\n0.938906 0.689023 0.000000 Mn\n0.188365 0.437369 0.000000 Mn\n0.689023 0.938906 0.000000 Mn\n0.562631 0.562631 0.750996 Mn\n0.061094 0.061094 0.750116 Mn\n0.310977 0.310977 0.249884 Mn\n0.811635 0.811635 0.249004 Mn\n0.157547 0.656759 0.709184 O\n0.656759 0.157547 0.709184 O\n0.448364 0.947576 0.290816 O\n0.947576 0.448364 0.290816 O\n0.052424 0.343241 0.500788 O\n0.551636 0.842453 0.499212 O\n0.343241 0.052424 0.500788 O\n0.842453 0.551636 0.499212 O\n0.787626 0.070931 0.000000 O\n0.575164 0.282184 0.000000 O\n0.282184 0.575164 0.000000 O\n0.070931 0.787626 0.000000 O\n0.967199 0.468355 0.791018 O\n0.468355 0.967199 0.791018 O\n0.176181 0.677337 0.208982 O\n0.677337 0.176181 0.208982 O\n0.906894 0.906894 0.209756 O\n0.197543 0.197543 0.787966 O\n0.697138 0.697138 0.790244 O\n0.409578 0.409578 0.212034 O\n0.093106 0.302862 0.000000 O\n0.590422 0.802457 0.000000 O\n0.802457 0.590422 0.000000 O\n0.302862 0.093106 0.000000 O\n0.823819 0.032801 0.501156 O\n0.322663 0.531645 0.498844 O\n0.032801 0.823819 0.501156 O\n0.531645 0.322663 0.498844 O\n0.212374 0.212374 0.283306 O\n0.929069 0.929069 0.716694 O\n0.717816 0.717816 0.292980 O\n0.424836 0.424836 0.707020 O\n",
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Na-O",
"density": 4.27490825469815,
"density_atomic": 0.09123713660930466,
"volume": 602.8247054214427,
"volume_molar": 6.600536781188115,
"formula_full": "Na7 Mn16 O32",
"formula_reduced": "Na7Mn16O32",
"formula_anonymous": "A7B16C32",
"energy": -416.20307365,
"energy_per_atom": -7.567328611818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.53107365,
"band_gap": 0.0,
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"total_magnetization": 55.0008984,
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"updated_at": "2021-11-28T01:36:39.350000Z",
"spacegroup": 121
},
{
"id": "mp-756439",
"created_at": "2022-09-04T14:44:31.140723Z",
"structure_string": "Sr2 La2 Br10\n1.0\n4.411742 0.000000 0.000000\n0.000000 7.964401 0.000000\n0.000000 0.806149 13.942607\nSr La Br\n2 2 10\ndirect\n0.750000 0.542977 0.646894 Sr\n0.250000 0.457023 0.353106 Sr\n0.250000 0.950386 0.839847 La\n0.750000 0.049614 0.160153 La\n0.750000 0.953376 0.685363 Br\n0.250000 0.851324 0.064563 Br\n0.250000 0.696937 0.521776 Br\n0.750000 0.674110 0.878436 Br\n0.750000 0.683067 0.260782 Br\n0.250000 0.316933 0.739218 Br\n0.250000 0.325890 0.121564 Br\n0.750000 0.303063 0.478224 Br\n0.750000 0.148676 0.935437 Br\n0.250000 0.046624 0.314637 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"La",
"Br"
],
"chemical_system": "Br-La-Sr",
"density": 4.244023298246201,
"density_atomic": 0.028577275688478815,
"volume": 489.8997424602033,
"volume_molar": 21.07318005273638,
"formula_full": "Sr2 La2 Br10",
"formula_reduced": "SrLaBr5",
"formula_anonymous": "ABC5",
"energy": -63.289937390000006,
"energy_per_atom": -4.520709813571429,
"energy_above_hull": null,
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"energy_uncorrected": -57.94993739,
"band_gap": 2.5607,
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"is_magnetic": false,
"total_magnetization": 0.0021261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.286000Z",
"spacegroup": 11
},
{
"id": "mp-1078335",
"created_at": "2022-09-04T14:44:31.176052Z",
"structure_string": "Pr4 Bi2 N2\n1.0\n4.784741 0.000000 0.000000\n0.000000 4.784741 0.000000\n0.000000 0.000000 9.494062\nPr Bi N\n4 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.500000 0.674579 Pr\n0.500000 0.000000 0.325421 Pr\n0.000000 0.500000 0.305166 Bi\n0.500000 0.000000 0.694834 Bi\n0.000000 0.500000 0.917150 N\n0.500000 0.000000 0.082850 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Bi",
"N"
],
"chemical_system": "Bi-N-Pr",
"density": 7.713146357763276,
"density_atomic": 0.036806206218499574,
"volume": 217.35464808592613,
"volume_molar": 16.361753570171395,
"formula_full": "Pr4 Bi2 N2",
"formula_reduced": "Pr2BiN",
"formula_anonymous": "ABC2",
"energy": -53.33190568,
"energy_per_atom": -6.66648821,
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"energy_uncorrected": -52.60990568,
"band_gap": 0.0,
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"total_magnetization": 6.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.436000Z",
"spacegroup": 129
}
]
}