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{
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{
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{
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{
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{
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"structure_string": "Cr12 Cu8 O48\n1.0\n8.877932 0.000000 0.000000\n0.000000 8.977619 0.000000\n0.000000 0.000000 12.245410\nCr Cu O\n12 8 48\ndirect\n0.250000 0.461926 0.000000 Cr\n0.750000 0.538074 0.000000 Cr\n0.605821 0.100144 0.144826 Cr\n0.105821 0.899856 0.144826 Cr\n0.105821 0.399856 0.355174 Cr\n0.605821 0.600144 0.355174 Cr\n0.750000 0.038074 0.500000 Cr\n0.250000 0.961926 0.500000 Cr\n0.394179 0.399856 0.644826 Cr\n0.894179 0.600144 0.644826 Cr\n0.894179 0.100144 0.855174 Cr\n0.394179 0.899856 0.855174 Cr\n0.970454 0.250237 0.122088 Cu\n0.470454 0.749763 0.122088 Cu\n0.470454 0.249763 0.377912 Cu\n0.970454 0.750237 0.377912 Cu\n0.029546 0.249763 0.622088 Cu\n0.529546 0.750237 0.622088 Cu\n0.529546 0.250237 0.877912 Cu\n0.029546 0.749763 0.877912 Cu\n0.565381 0.144650 0.016689 O\n0.065381 0.855350 0.016689 O\n0.371088 0.566610 0.068477 O\n0.871088 0.433390 0.068477 O\n0.162656 0.354406 0.091933 O\n0.662656 0.645594 0.091933 O\n0.105453 0.085107 0.163408 O\n0.605453 0.914893 0.163408 O\n0.776996 0.159455 0.177176 O\n0.276996 0.840545 0.177176 O\n0.475236 0.175914 0.225421 O\n0.975236 0.824086 0.225421 O\n0.975236 0.324086 0.274579 O\n0.475236 0.675914 0.274579 O\n0.776996 0.659455 0.322824 O\n0.276996 0.340545 0.322824 O\n0.605453 0.414893 0.336592 O\n0.105453 0.585107 0.336592 O\n0.662656 0.145594 0.408067 O\n0.162656 0.854406 0.408067 O\n0.371088 0.066610 0.431523 O\n0.871088 0.933390 0.431523 O\n0.565381 0.644650 0.483311 O\n0.065381 0.355350 0.483311 O\n0.434619 0.355350 0.516689 O\n0.934619 0.644650 0.516689 O\n0.128912 0.066610 0.568477 O\n0.628912 0.933390 0.568477 O\n0.837344 0.145594 0.591933 O\n0.337344 0.854406 0.591933 O\n0.894547 0.414893 0.663408 O\n0.394547 0.585107 0.663408 O\n0.223004 0.340545 0.677176 O\n0.723004 0.659455 0.677176 O\n0.524764 0.324086 0.725421 O\n0.024764 0.675914 0.725421 O\n0.024764 0.175914 0.774579 O\n0.524764 0.824086 0.774579 O\n0.723004 0.159455 0.822824 O\n0.223004 0.840545 0.822824 O\n0.394547 0.085107 0.836592 O\n0.894547 0.914893 0.836592 O\n0.337344 0.354406 0.908067 O\n0.837344 0.645594 0.908067 O\n0.628912 0.433390 0.931523 O\n0.128912 0.566610 0.931523 O\n0.934619 0.144650 0.983311 O\n0.434619 0.855350 0.983311 O\n",
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"structure_string": "Rb8 Ti4 P12 Se50\n1.0\n0.000000 18.375838 19.192105\n3.516891 0.000000 19.192105\n3.516891 18.375838 0.000000\nRb Ti P Se\n8 4 12 50\ndirect\n0.213089 0.934148 0.933228 Rb\n0.742340 0.968551 0.371384 Rb\n0.315852 0.036911 0.330465 Rb\n0.316772 0.330465 0.036911 Rb\n0.878616 0.332276 0.507660 Rb\n0.919535 0.933228 0.934148 Rb\n0.917724 0.371384 0.968551 Rb\n0.281449 0.507660 0.332276 Rb\n0.345443 0.217757 0.406800 Ti\n0.032243 0.904557 0.220000 Ti\n0.843200 0.220000 0.904557 Ti\n0.030000 0.406800 0.217757 Ti\n0.228759 0.340907 0.342222 P\n0.088113 0.342222 0.340907 P\n0.736932 0.475302 0.928343 P\n0.909093 0.021241 0.161887 P\n0.774698 0.513068 0.390576 P\n0.321657 0.390576 0.513068 P\n0.859424 0.928343 0.475302 P\n0.856417 0.067740 0.792116 P\n0.907778 0.161887 0.021241 P\n0.457884 0.966274 0.393583 P\n0.283726 0.792116 0.067740 P\n0.182260 0.393583 0.966274 P\n0.582853 0.558426 0.157826 Se\n0.357933 0.142067 0.142067 Se\n0.756859 0.021519 0.689179 Se\n0.751501 0.427061 0.439871 Se\n0.100787 0.890288 0.622265 Se\n0.243651 0.138550 0.111227 Se\n0.921149 0.440892 0.574346 Se\n0.188289 0.284115 0.650038 Se\n0.111450 0.006349 0.743429 Se\n0.822939 0.498499 0.868434 Se\n0.138773 0.743429 0.006349 Se\n0.447960 0.596848 0.016115 Se\n0.233885 0.310924 0.802040 Se\n0.074061 0.272370 0.083330 Se\n0.107933 0.892067 0.892067 Se\n0.599962 0.372442 0.061711 Se\n0.228481 0.493141 0.717557 Se\n0.063612 0.574346 0.440892 Se\n0.691574 0.667147 0.549105 Se\n0.532443 0.689179 0.021519 Se\n0.673429 0.330258 0.175519 Se\n0.810129 0.868434 0.498499 Se\n0.455316 0.932039 0.582883 Se\n0.653152 0.802040 0.310924 Se\n0.700895 0.157826 0.558426 Se\n0.255399 0.431531 0.907336 Se\n0.342664 0.844266 0.994601 Se\n0.506571 0.111227 0.138550 Se\n0.317961 0.794684 0.220239 Se\n0.029761 0.582883 0.932039 Se\n0.675654 0.186388 0.328851 Se\n0.877558 0.650038 0.284115 Se\n0.092174 0.549105 0.667147 Se\n0.074481 0.429206 0.576571 Se\n0.667117 0.220239 0.794684 Se\n0.818469 0.994601 0.844266 Se\n0.939076 0.016115 0.596848 Se\n0.977630 0.175939 0.679761 Se\n0.359712 0.149213 0.863340 Se\n0.919742 0.576571 0.429206 Se\n0.820794 0.175519 0.330258 Se\n0.560821 0.717557 0.493141 Se\n0.627735 0.863340 0.149213 Se\n0.386660 0.622265 0.890288 Se\n0.570239 0.083330 0.272370 Se\n0.965885 0.061711 0.372442 Se\n0.381566 0.439871 0.427061 Se\n0.405734 0.907336 0.431531 Se\n0.166670 0.679761 0.175939 Se\n0.809108 0.328851 0.186388 Se\n",
"nsites": 74,
"nelements": 4,
"elements": [
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"P",
"Se"
],
"chemical_system": "P-Rb-Se-Ti",
"density": 3.4775008789586006,
"density_atomic": 0.02983135987205261,
"volume": 2480.611018652442,
"volume_molar": 20.18728206098918,
"formula_full": "Rb8 Ti4 P12 Se50",
"formula_reduced": "Rb4Ti2P6Se25",
"formula_anonymous": "A2B4C6D25",
"energy": -339.69686458,
"energy_per_atom": -4.59049817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.09686458,
"band_gap": 1.1898,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2692079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.989000Z",
"spacegroup": 43
},
{
"id": "mp-1096621",
"created_at": "2022-09-04T14:48:04.832791Z",
"structure_string": "Mn1 Zn1 Pd2\n1.0\n-4.856570 5.193537 7.344018\n4.856570 -5.193537 7.344018\n4.856570 5.193537 -7.344018\nMn Zn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.247501 0.247501 Pd\n0.000000 0.752499 0.752499 Pd\n",
"nsites": 4,
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"elements": [
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"Zn",
"Pd"
],
"chemical_system": "Mn-Pd-Zn",
"density": 0.7467076445284941,
"density_atomic": 0.005398503466390929,
"volume": 740.946083466003,
"volume_molar": 111.55204025507446,
"formula_full": "Mn1 Zn1 Pd2",
"formula_reduced": "MnZnPd2",
"formula_anonymous": "ABC2",
"energy": -14.25164441,
"energy_per_atom": -3.5629111025,
"energy_above_hull": null,
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"energy_uncorrected": -14.25164441,
"band_gap": 0.5110999999999994,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:26.992000Z",
"spacegroup": 71
},
{
"id": "mp-1239212",
"created_at": "2022-09-04T14:48:04.360412Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n6.276249 -0.031370 0.535181\n-0.087125 7.211300 1.070442\n-0.086769 -0.178686 12.414200\nNb Cr Cu S\n2 6 4 16\ndirect\n0.142968 0.701783 0.703650 Nb\n0.795121 0.112642 0.002671 Nb\n0.847052 0.299007 0.295764 Cr\n0.240133 0.883052 0.004238 Cr\n0.371053 0.550436 0.286721 Cr\n0.637100 0.439629 0.711942 Cr\n0.376930 0.054615 0.292641 Cr\n0.635446 0.955720 0.709767 Cr\n0.114035 0.199463 0.702900 Cu\n0.875430 0.795721 0.299638 Cu\n0.251245 0.372108 0.001513 Cu\n0.734735 0.624812 0.005743 Cu\n0.101251 0.657147 0.893973 S\n0.884449 0.352906 0.113258 S\n0.116396 0.150278 0.890076 S\n0.901801 0.839634 0.111016 S\n0.207907 0.785563 0.357369 S\n0.798489 0.219212 0.626957 S\n0.180837 0.286570 0.358237 S\n0.806124 0.714824 0.631177 S\n0.314126 0.976239 0.629956 S\n0.688752 0.030318 0.368049 S\n0.316826 0.455790 0.633501 S\n0.682240 0.535377 0.363114 S\n0.404197 0.098662 0.107517 S\n0.582931 0.906509 0.898253 S\n0.384609 0.608837 0.104542 S\n0.607816 0.393148 0.895817 S\n",
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"elements": [
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],
"chemical_system": "Cr-Cu-Nb-S",
"density": 3.728585436458099,
"density_atomic": 0.04970017530647249,
"volume": 563.3782944897085,
"volume_molar": 12.11694068052056,
"formula_full": "Nb2 Cr6 Cu4 S16",
"formula_reduced": "NbCr3(CuS4)2",
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"updated_at": "2021-11-28T01:38:26.992000Z",
"spacegroup": 1
},
{
"id": "mp-505244",
"created_at": "2022-09-04T14:48:01.998699Z",
"structure_string": "Fe2 Cu2 Se4\n1.0\n5.462583 0.000000 0.000000\n0.000000 5.462583 0.000000\n0.000000 0.000000 5.614988\nFe Cu Se\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.738322 0.261678 0.253983 Se\n0.261678 0.261678 0.746017 Se\n0.738322 0.738322 0.746017 Se\n0.261678 0.738322 0.253983 Se\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cu-Fe-Se",
"density": 5.496690195774241,
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"volume": 167.55019209630038,
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"formula_full": "Fe2 Cu2 Se4",
"formula_reduced": "FeCuSe2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:26.995000Z",
"spacegroup": 111
}
]
}