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{
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"results": [
{
"id": "mp-706251",
"created_at": "2022-09-04T14:40:30.997789Z",
"structure_string": "Cr4 H67 C20 N16 O16\n1.0\n10.884816 0.000000 0.000000\n-0.027923 10.891014 0.000000\n-0.016954 -0.007120 10.902970\nCr H C N O\n4 67 20 16 16\ndirect\n0.502373 0.497683 0.501825 Cr\n0.997620 0.997656 0.497747 Cr\n0.002049 0.502184 0.997704 Cr\n0.497514 0.002539 0.002370 Cr\n0.054946 0.436111 0.597527 H\n0.208542 0.387209 0.561730 H\n0.081127 0.278798 0.552320 H\n0.643507 0.269956 0.499144 H\n0.140177 0.231300 0.332217 H\n0.764532 0.161711 0.499451 H\n0.445121 0.936224 0.402536 H\n0.291374 0.887015 0.438202 H\n0.418527 0.778866 0.447639 H\n0.856772 0.770031 0.500849 H\n0.359472 0.731380 0.667852 H\n0.439589 0.710765 0.114089 H\n0.735628 0.661614 0.500666 H\n0.655846 0.646259 0.265154 H\n0.449452 0.582136 0.222523 H\n0.405679 0.557438 0.065027 H\n0.500628 0.263951 0.338327 H\n0.060353 0.209973 0.886421 H\n0.731318 0.167493 0.859555 H\n0.851192 0.157795 0.729985 H\n0.500359 0.143173 0.229280 H\n0.434986 0.095824 0.556744 H\n0.051410 0.082138 0.778323 H\n0.095741 0.056706 0.934935 H\n0.386416 0.060202 0.709832 H\n0.278141 0.051433 0.582049 H\n0.770128 0.000576 0.356496 H\n0.661724 0.999560 0.235252 H\n0.161818 0.999341 0.264024 H\n0.270423 0.999623 0.143288 H\n0.778694 0.947159 0.918973 H\n0.886876 0.938285 0.791668 H\n0.935942 0.902388 0.945266 H\n0.000559 0.856635 0.269507 H\n0.229711 0.851139 0.657953 H\n0.998753 0.735642 0.161101 H\n0.999578 0.764429 0.661951 H\n0.999618 0.643468 0.770824 H\n0.065186 0.595731 0.443261 H\n0.113548 0.560207 0.290182 H\n0.221961 0.551846 0.417941 H\n0.729797 0.500473 0.643574 H\n0.838439 0.499659 0.764734 H\n0.338186 0.499236 0.736060 H\n0.229397 0.499433 0.856707 H\n0.723397 0.448486 0.082255 H\n0.613893 0.439721 0.209945 H\n0.904379 0.443854 0.434398 H\n0.948948 0.417892 0.277623 H\n0.565859 0.405527 0.056099 H\n0.498928 0.356622 0.730210 H\n0.270112 0.351355 0.342191 H\n0.938790 0.290582 0.386158 H\n0.498986 0.235187 0.838371 H\n0.595844 0.944042 0.565654 H\n0.551169 0.917965 0.722389 H\n0.264129 0.838618 0.999607 H\n0.560836 0.790809 0.613784 H\n0.143156 0.729458 0.000282 H\n0.582266 0.721847 0.947474 H\n0.709360 0.613996 0.938266 H\n0.555463 0.564382 0.902969 H\n0.235330 0.338260 0.000270 H\n0.356332 0.229655 0.999471 H\n0.918167 0.222396 0.051127 H\n0.790728 0.113418 0.060881 H\n0.943900 0.065514 0.095766 H\n0.110829 0.374377 0.541371 C\n0.389046 0.874369 0.458600 C\n0.461346 0.613504 0.127719 C\n0.637267 0.136708 0.362361 C\n0.039238 0.112455 0.873332 C\n0.373279 0.039218 0.612407 C\n0.874154 0.958433 0.889244 C\n0.137152 0.862132 0.137045 C\n0.326555 0.825507 0.660991 C\n0.863023 0.636847 0.637715 C\n0.126820 0.539292 0.387587 C\n0.628294 0.460908 0.112759 C\n0.960582 0.387806 0.372875 C\n0.173185 0.325590 0.338955 C\n0.539341 0.888009 0.627096 C\n0.672934 0.671813 0.167996 C\n0.611853 0.626474 0.958800 C\n0.362645 0.362697 0.863115 C\n0.825561 0.160985 0.826730 C\n0.887976 0.127023 0.039305 C\n0.681692 0.191083 0.464017 N\n0.818467 0.691175 0.536186 N\n0.536014 0.181351 0.308329 N\n0.690975 0.035818 0.318126 N\n0.191589 0.964045 0.181565 N\n0.407335 0.907204 0.591852 N\n0.036389 0.817673 0.191182 N\n0.964464 0.681428 0.691371 N\n0.808930 0.535765 0.681926 N\n0.308508 0.464047 0.818739 N\n0.092630 0.407177 0.408136 N\n0.463713 0.318401 0.809370 N\n0.181802 0.808355 0.036022 N\n0.594148 0.593935 0.091502 N\n0.318241 0.308861 0.964568 N\n0.907176 0.091844 0.907436 N\n0.918931 0.121835 0.540017 O\n0.581355 0.621766 0.458708 O\n0.459642 0.418843 0.377757 O\n0.591308 0.408718 0.590992 O\n0.121545 0.040073 0.418873 O\n0.621496 0.961428 0.081199 O\n0.040232 0.918973 0.621668 O\n0.908281 0.908466 0.408792 O\n0.091702 0.591813 0.908291 O\n0.959899 0.579987 0.122328 O\n0.378845 0.540027 0.580833 O\n0.877668 0.460315 0.919086 O\n0.408240 0.091821 0.091804 O\n0.539784 0.081865 0.878334 O\n0.419311 0.877931 0.960782 O\n0.080810 0.378245 0.039025 O\n",
"nsites": 123,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-O",
"density": 1.2793789375002889,
"density_atomic": 0.09516360507456606,
"volume": 1292.5109331831486,
"volume_molar": 6.328197376803151,
"formula_full": "Cr4 H67 C20 N16 O16",
"formula_reduced": "Cr4H67C20(NO)16",
"formula_anonymous": "A4B16C16D20E67",
"energy": -712.7906676299999,
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"updated_at": "2021-11-28T01:34:58.800000Z",
"spacegroup": 1
},
{
"id": "mp-1226264",
"created_at": "2022-09-04T14:40:32.736819Z",
"structure_string": "Cr4 Ga1 S8\n1.0\n0.000000 4.961898 4.961898\n4.961898 0.000000 4.961898\n4.961898 4.961898 0.000000\nCr Ga S\n4 1 8\ndirect\n0.602248 0.132584 0.132584 Cr\n0.132584 0.602248 0.132584 Cr\n0.132584 0.132584 0.602248 Cr\n0.132584 0.132584 0.132584 Cr\n0.750000 0.750000 0.750000 Ga\n0.344081 0.885306 0.885306 S\n0.885306 0.344081 0.885306 S\n0.885306 0.885306 0.344081 S\n0.885306 0.885306 0.885306 S\n0.896449 0.367850 0.367850 S\n0.367850 0.896449 0.367850 S\n0.367850 0.367850 0.896449 S\n0.367850 0.367850 0.367850 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"S"
],
"chemical_system": "Cr-Ga-S",
"density": 3.6307952903330634,
"density_atomic": 0.053207133164066424,
"volume": 244.32814224201772,
"volume_molar": 11.318295878544097,
"formula_full": "Cr4 Ga1 S8",
"formula_reduced": "Cr4GaS8",
"formula_anonymous": "AB4C8",
"energy": -87.62948463000001,
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"updated_at": "2021-11-28T01:35:02.332000Z",
"spacegroup": 216
},
{
"id": "mp-1226304",
"created_at": "2022-09-04T14:40:01.907928Z",
"structure_string": "Cr4 Ga1 Cu1 Se8\n1.0\n0.000000 5.280936 5.280936\n5.280936 0.000000 5.280936\n5.280936 5.280936 0.000000\nCr Ga Cu Se\n4 1 1 8\ndirect\n0.636924 0.121025 0.121025 Cr\n0.121025 0.636924 0.121025 Cr\n0.121025 0.121025 0.636924 Cr\n0.121025 0.121025 0.121025 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.349548 0.883484 0.883484 Se\n0.883484 0.349548 0.883484 Se\n0.883484 0.883484 0.349548 Se\n0.883484 0.883484 0.883484 Se\n0.905768 0.364744 0.364744 Se\n0.364744 0.905768 0.364744 Se\n0.364744 0.364744 0.905768 Se\n0.364744 0.364744 0.364744 Se\n",
"nsites": 14,
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"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Ga-Se",
"density": 5.48490994703238,
"density_atomic": 0.04752972780635866,
"volume": 294.55249685076126,
"volume_molar": 12.670261408891008,
"formula_full": "Cr4 Ga1 Cu1 Se8",
"formula_reduced": "Cr4GaCuSe8",
"formula_anonymous": "ABC4D8",
"energy": -84.93486987,
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"updated_at": "2021-11-28T01:34:43.820000Z",
"spacegroup": 216
},
{
"id": "mp-1226247",
"created_at": "2022-09-04T14:47:08.620168Z",
"structure_string": "Cr4 Ga1 Cu1 S8\n1.0\n0.000000 4.993274 4.993274\n4.993274 0.000000 4.993274\n4.993274 4.993274 0.000000\nCr Ga Cu S\n4 1 1 8\ndirect\n0.636365 0.121212 0.121212 Cr\n0.121212 0.636365 0.121212 Cr\n0.121212 0.121212 0.636365 Cr\n0.121212 0.121212 0.121212 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.348864 0.883712 0.883712 S\n0.883712 0.348864 0.883712 S\n0.883712 0.883712 0.348864 S\n0.883712 0.883712 0.883712 S\n0.903430 0.365523 0.365523 S\n0.365523 0.903430 0.365523 S\n0.365523 0.365523 0.903430 S\n0.365523 0.365523 0.365523 S\n",
"nsites": 14,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cr-Cu-Ga-S",
"density": 3.9865709081040697,
"density_atomic": 0.056226602979102765,
"volume": 248.992456563724,
"volume_molar": 10.7104830114638,
"formula_full": "Cr4 Ga1 Cu1 S8",
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"energy": -92.64351315,
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"spacegroup": 216
},
{
"id": "mp-676814",
"created_at": "2022-09-04T14:41:32.570628Z",
"structure_string": "Cr4 Ga6 Se15\n1.0\n5.651928 3.365644 0.000000\n-5.651928 3.365644 0.000000\n0.000000 2.222110 15.762159\nCr Ga Se\n4 6 15\ndirect\n0.435476 0.435476 0.689864 Cr\n0.092511 0.778904 0.688443 Cr\n0.778904 0.092511 0.688443 Cr\n0.305879 0.305879 0.087571 Cr\n0.849022 0.529123 0.450584 Ga\n0.529123 0.849022 0.450584 Ga\n0.360510 0.023515 0.928453 Ga\n0.587421 0.248005 0.247029 Ga\n0.023515 0.360510 0.928453 Ga\n0.248005 0.587421 0.247029 Ga\n0.135277 0.135277 0.605522 Se\n0.658991 0.354113 0.980467 Se\n0.797745 0.460712 0.607256 Se\n0.354113 0.658991 0.980467 Se\n0.738993 0.738993 0.771758 Se\n0.460712 0.797745 0.607256 Se\n0.885460 0.885460 0.394317 Se\n0.257118 0.951013 0.194162 Se\n0.014495 0.014495 0.995575 Se\n0.408140 0.069481 0.770736 Se\n0.506188 0.202092 0.404647 Se\n0.951013 0.257118 0.194162 Se\n0.069481 0.408140 0.770736 Se\n0.202092 0.506188 0.404647 Se\n0.593839 0.593839 0.180520 Se\n",
"nsites": 25,
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"elements": [
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"density": 5.014070943336518,
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"volume": 599.6674793689517,
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"formula_full": "Cr4 Ga6 Se15",
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"energy": -128.95096673,
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{
"id": "mp-1226289",
"created_at": "2022-09-04T14:48:03.124843Z",
"structure_string": "Cr4 Fe1 Ni1 S8\n1.0\n0.000000 4.901831 4.901831\n4.901831 0.000000 4.901831\n4.901831 4.901831 0.000000\nCr Fe Ni S\n4 1 1 8\ndirect\n0.614590 0.128470 0.128470 Cr\n0.128470 0.614590 0.128470 Cr\n0.128470 0.128470 0.614590 Cr\n0.128470 0.128470 0.128470 Cr\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Ni\n0.352139 0.882620 0.882620 S\n0.882620 0.352139 0.882620 S\n0.882620 0.882620 0.352139 S\n0.882620 0.882620 0.882620 S\n0.888547 0.370484 0.370484 S\n0.370484 0.888547 0.370484 S\n0.370484 0.370484 0.888547 S\n0.370484 0.370484 0.370484 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cr-Fe-Ni-S",
"density": 4.081828611242156,
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"volume": 235.56187243757043,
"volume_molar": 10.132762525058668,
"formula_full": "Cr4 Fe1 Ni1 S8",
"formula_reduced": "Cr4FeNiS8",
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"energy": -94.94070762,
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"spacegroup": 216
},
{
"id": "mp-1226331",
"created_at": "2022-09-04T14:42:27.450730Z",
"structure_string": "Cr4 Fe1 Cu1 Se4 S4\n1.0\n0.000000 5.110415 5.110415\n5.110415 0.000000 5.110415\n5.110415 5.110415 0.000000\nCr Fe Cu Se S\n4 1 1 4 4\ndirect\n0.649094 0.116969 0.116969 Cr\n0.116969 0.649094 0.116969 Cr\n0.116969 0.116969 0.649094 Cr\n0.116969 0.116969 0.116969 Cr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.899232 0.366923 0.366923 Se\n0.366923 0.899232 0.366923 Se\n0.366923 0.366923 0.899232 Se\n0.366923 0.366923 0.366923 Se\n0.349636 0.883455 0.883455 S\n0.883455 0.349636 0.883455 S\n0.883455 0.883455 0.349636 S\n0.883455 0.883455 0.883455 S\n",
"nsites": 14,
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],
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"formula_full": "Cr4 Fe1 Cu1 Se4 S4",
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{
"id": "mp-1226315",
"created_at": "2022-09-04T14:39:08.586145Z",
"structure_string": "Cr4 Fe1 Cu1 Se8\n1.0\n0.000000 5.242158 5.242158\n5.242158 0.000000 5.242158\n5.242158 5.242158 0.000000\nCr Fe Cu Se\n4 1 1 8\ndirect\n0.630096 0.123301 0.123301 Cr\n0.123301 0.630096 0.123301 Cr\n0.123301 0.123301 0.630096 Cr\n0.123301 0.123301 0.123301 Cr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.350928 0.883024 0.883024 Se\n0.883024 0.350928 0.883024 Se\n0.883024 0.883024 0.350928 Se\n0.883024 0.883024 0.883024 Se\n0.897138 0.367621 0.367621 Se\n0.367621 0.897138 0.367621 Se\n0.367621 0.367621 0.897138 Se\n0.367621 0.367621 0.367621 Se\n",
"nsites": 14,
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"volume": 288.1113154398476,
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"formula_full": "Cr4 Fe1 Cu1 Se8",
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{
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