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{
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"results": [
{
"id": "mp-779412",
"created_at": "2022-09-04T14:40:17.251286Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.811729 0.000000 0.000000\n0.000000 5.749453 0.000000\n0.000000 0.475780 7.903310\nFe O F\n6 4 8\ndirect\n0.485276 0.219765 0.001595 Fe\n0.491434 0.568439 0.645284 Fe\n0.526079 0.905557 0.325188 Fe\n0.985276 0.780235 0.998405 Fe\n0.991434 0.431561 0.354716 Fe\n0.026079 0.094443 0.674812 Fe\n0.202148 0.036292 0.907678 O\n0.199168 0.388871 0.560731 O\n0.702148 0.963708 0.092322 O\n0.699168 0.611129 0.439269 O\n0.186399 0.711283 0.227035 F\n0.306823 0.872380 0.568287 F\n0.307993 0.541972 0.900137 F\n0.294681 0.231639 0.229529 F\n0.686399 0.288717 0.772965 F\n0.806823 0.127620 0.431713 F\n0.807993 0.458028 0.099863 F\n0.794681 0.768361 0.770471 F\n",
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"elements": [
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"density": 4.185113134321504,
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"volume": 218.6435674206926,
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"formula_full": "Fe6 O4 F8",
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"updated_at": "2021-11-28T01:34:57.918000Z",
"spacegroup": 4
},
{
"id": "mp-1173545",
"created_at": "2022-09-04T14:40:26.682453Z",
"structure_string": "Rb4 Mn2 V4 Cl4 O12\n1.0\n7.761102 0.000000 7.761102\n1.458237 5.220422 -1.458237\n-2.764359 0.746860 10.525461\nRb Mn V Cl O\n4 2 4 4 12\ndirect\n0.200247 0.370013 0.742577 Rb\n0.445601 0.629632 0.252291 Rb\n0.697892 0.370368 0.747709 Rb\n0.942824 0.629987 0.257423 Rb\n0.308817 0.000000 0.000000 Mn\n0.810345 0.000000 0.000000 Mn\n0.131787 0.221714 0.401700 V\n0.032101 0.817980 0.600486 V\n0.632587 0.182020 0.399514 V\n0.533487 0.778286 0.598300 V\n0.040014 0.000000 0.000000 Cl\n0.300997 0.500000 0.000000 Cl\n0.539091 0.000000 0.000000 Cl\n0.800709 0.500000 0.000000 Cl\n0.036705 0.534083 0.471854 O\n0.008897 0.062697 0.530043 O\n0.173908 0.092588 0.223877 O\n0.277215 0.227709 0.411074 O\n0.186524 0.811688 0.591940 O\n0.508559 0.465917 0.528146 O\n0.538940 0.937303 0.469957 O\n0.397785 0.907412 0.776123 O\n0.673176 0.138376 0.222464 O\n0.778464 0.188312 0.408060 O\n0.688290 0.772291 0.588926 O\n0.895641 0.861624 0.777536 O\n",
"nsites": 26,
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"elements": [
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"Mn",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Rb-V",
"density": 2.9580911780488472,
"density_atomic": 0.046816598490915476,
"volume": 555.358587297733,
"volume_molar": 12.863259942237294,
"formula_full": "Rb4 Mn2 V4 Cl4 O12",
"formula_reduced": "Rb2MnV2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -184.62870759,
"energy_per_atom": -7.1011041380769235,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:02.883000Z",
"spacegroup": 45
},
{
"id": "mp-770187",
"created_at": "2022-09-04T14:40:18.094425Z",
"structure_string": "Cr6 Te2 O16\n1.0\n5.980154 -0.000026 -0.000090\n-2.990099 5.178917 0.000103\n-0.000147 0.000121 9.180199\nCr Te O\n6 2 16\ndirect\n0.170687 0.829301 0.212947 Cr\n0.170698 0.341429 0.213000 Cr\n0.658540 0.829269 0.212993 Cr\n0.341459 0.170742 0.712954 Cr\n0.829306 0.658590 0.712960 Cr\n0.829314 0.170734 0.712958 Cr\n0.333337 0.666687 0.490552 Te\n0.666665 0.333343 0.990546 Te\n0.172061 0.827971 0.596905 O\n0.044032 0.522015 0.345193 O\n0.333328 0.666635 0.108842 O\n0.999931 0.000008 0.293326 O\n0.000024 0.000006 0.793298 O\n0.172056 0.344090 0.596898 O\n0.477982 0.955974 0.345190 O\n0.477979 0.521999 0.345203 O\n0.344072 0.172068 0.096898 O\n0.655931 0.827969 0.596896 O\n0.522037 0.478005 0.845168 O\n0.522038 0.044046 0.845180 O\n0.666686 0.333365 0.608814 O\n0.827918 0.655926 0.096903 O\n0.955987 0.477997 0.845185 O\n0.827934 0.172037 0.096913 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-O-Te",
"density": 4.807670831669213,
"density_atomic": 0.08441291884459981,
"volume": 284.31667010807746,
"volume_molar": 7.134145865855529,
"formula_full": "Cr6 Te2 O16",
"formula_reduced": "Cr3TeO8",
"formula_anonymous": "AB3C8",
"energy": -189.88167684,
"energy_per_atom": -7.911736535,
"energy_above_hull": null,
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"energy_uncorrected": -166.89567684,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:03.584000Z",
"spacegroup": 186
},
{
"id": "mp-1234721",
"created_at": "2022-09-04T14:40:26.701529Z",
"structure_string": "Mg1 V2 Zn2 Si2 O10\n1.0\n3.844127 -0.019858 4.161867\n-3.359679 6.499275 -0.043037\n0.259318 0.047990 8.156769\nMg V Zn Si O\n1 2 2 2 10\ndirect\n0.080597 0.800099 0.994028 Mg\n0.439761 0.493034 0.549616 V\n0.552368 0.018884 0.464503 V\n0.384379 0.227479 0.261180 Zn\n0.733262 0.733723 0.706702 Zn\n0.564064 0.252907 0.814442 Si\n0.427183 0.755278 0.176354 Si\n0.773670 0.145913 0.583759 O\n0.523612 0.441526 0.748786 O\n0.326772 0.917020 0.339895 O\n0.472880 0.597413 0.283831 O\n0.107141 0.665103 0.189570 O\n0.888986 0.872007 0.852870 O\n0.807261 0.333605 0.865027 O\n0.105245 0.060865 0.095847 O\n0.449782 0.751058 0.644484 O\n0.517342 0.263132 0.423363 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Mg",
"V",
"Zn",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-V-Zn",
"density": 4.017632304332614,
"density_atomic": 0.08692643960398692,
"volume": 195.5676555654108,
"volume_molar": 6.927858528930008,
"formula_full": "Mg1 V2 Zn2 Si2 O10",
"formula_reduced": "MgV2Zn2(SiO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -126.80169844,
"energy_per_atom": -7.458923437647059,
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"energy_uncorrected": -116.53169844,
"band_gap": 1.7481000000000004,
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"total_magnetization": 4.0014652,
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"updated_at": "2021-11-28T01:35:00.230000Z",
"spacegroup": 1
},
{
"id": "mp-761274",
"created_at": "2022-09-04T14:40:21.415925Z",
"structure_string": "Co6 O8 F4\n1.0\n4.618673 0.000000 0.000000\n0.595213 5.463301 0.000000\n0.488579 0.658105 7.403080\nCo O F\n6 8 4\ndirect\n0.528421 0.516332 0.009813 Co\n0.545325 0.201489 0.348828 Co\n0.493829 0.827305 0.662579 Co\n0.992994 0.329326 0.660456 Co\n0.982288 0.662518 0.327733 Co\n0.986532 0.980234 0.000763 Co\n0.817408 0.389165 0.432102 O\n0.805705 0.695323 0.114339 O\n0.687732 0.529424 0.768945 O\n0.695557 0.207480 0.102482 O\n0.699648 0.878001 0.433194 O\n0.312546 0.136216 0.561837 O\n0.305788 0.466646 0.232510 O\n0.302958 0.788094 0.900312 O\n0.796938 0.023290 0.766977 F\n0.179591 0.944272 0.236030 F\n0.178846 0.283483 0.891262 F\n0.187894 0.641402 0.549839 F\n",
"nsites": 18,
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"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.95652973702408,
"density_atomic": 0.096357986971379,
"volume": 186.8034043233645,
"volume_molar": 6.249757751569409,
"formula_full": "Co6 O8 F4",
"formula_reduced": "Co3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -114.97903876,
"energy_per_atom": -6.387724375555555,
"energy_above_hull": null,
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"energy_uncorrected": -97.80703876,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.897000Z",
"spacegroup": 1
},
{
"id": "mp-1195968",
"created_at": "2022-09-04T14:40:26.693680Z",
"structure_string": "Cs4 Al4 V4 P8 H8 O40\n1.0\n8.133348 0.000000 0.000000\n0.000000 8.246654 0.000000\n-4.046246 0.000000 13.815282\nCs Al V P H O\n4 4 4 8 8 40\ndirect\n0.828547 0.965086 0.709719 Cs\n0.171453 0.465086 0.790281 Cs\n0.171453 0.034914 0.290281 Cs\n0.828547 0.534914 0.209719 Cs\n0.784072 0.966107 0.031472 Al\n0.215928 0.466107 0.468528 Al\n0.215928 0.033893 0.968528 Al\n0.784072 0.533893 0.531472 Al\n0.285789 0.946347 0.641221 V\n0.714211 0.446347 0.858779 V\n0.714211 0.053653 0.358779 V\n0.285789 0.553653 0.141221 V\n0.005483 0.225084 0.540682 P\n0.994517 0.725084 0.959318 P\n0.994517 0.774916 0.459318 P\n0.005483 0.274916 0.040682 P\n0.497614 0.107279 0.855081 P\n0.502386 0.607279 0.644919 P\n0.502386 0.892721 0.144919 P\n0.497614 0.392721 0.355081 P\n0.474826 0.212276 0.607948 H\n0.525174 0.712276 0.892052 H\n0.525174 0.787724 0.392052 H\n0.474826 0.287724 0.107948 H\n0.473741 0.150797 0.503327 H\n0.526259 0.650797 0.996673 H\n0.526259 0.849203 0.496673 H\n0.473741 0.349203 0.003327 H\n0.102741 0.282505 0.467069 O\n0.897259 0.782505 0.032931 O\n0.897259 0.717495 0.532931 O\n0.102741 0.217495 0.967069 O\n0.936193 0.381671 0.578790 O\n0.063807 0.881671 0.921210 O\n0.063807 0.618329 0.421210 O\n0.936193 0.118329 0.078790 O\n0.854060 0.114748 0.492849 O\n0.145940 0.614748 0.007151 O\n0.145940 0.885252 0.507151 O\n0.854060 0.385252 0.992849 O\n0.130252 0.145300 0.629676 O\n0.869748 0.645300 0.870324 O\n0.869748 0.854700 0.370324 O\n0.130252 0.354700 0.129676 O\n0.456461 0.117809 0.565707 O\n0.543539 0.617809 0.934293 O\n0.543539 0.882191 0.434293 O\n0.456461 0.382191 0.065707 O\n0.473232 0.789947 0.622229 O\n0.526768 0.289947 0.877771 O\n0.526768 0.210053 0.377771 O\n0.473232 0.710053 0.122229 O\n0.203835 0.828179 0.707534 O\n0.796165 0.328179 0.792466 O\n0.796165 0.171821 0.292466 O\n0.203835 0.671821 0.207534 O\n0.656134 0.006358 0.913144 O\n0.343866 0.506358 0.586856 O\n0.343866 0.993642 0.086856 O\n0.656134 0.493642 0.413144 O\n0.341388 0.055686 0.889676 O\n0.658612 0.555686 0.610324 O\n0.658612 0.944314 0.110324 O\n0.341388 0.444314 0.389676 O\n0.465253 0.066984 0.747940 O\n0.534747 0.566984 0.752060 O\n0.534747 0.933016 0.252060 O\n0.465253 0.433016 0.247940 O\n",
"nsites": 68,
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"elements": [
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"V",
"P",
"H",
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],
"chemical_system": "Al-Cs-H-O-P-V",
"density": 3.116575500615123,
"density_atomic": 0.07338410977959663,
"volume": 926.631122244756,
"volume_molar": 8.206328015815718,
"formula_full": "Cs4 Al4 V4 P8 H8 O40",
"formula_reduced": "CsAlVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -497.46297024,
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"energy_above_hull": null,
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"band_gap": 2.769,
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"updated_at": "2021-11-28T01:35:02.075000Z",
"spacegroup": 14
},
{
"id": "mp-25465",
"created_at": "2022-09-04T14:40:21.489627Z",
"structure_string": "Li2 Co2 P2 O8 F2\n1.0\n5.169498 0.000000 0.000000\n-0.848846 5.283724 0.000000\n-2.410465 -2.437418 6.481624\nLi Co P O F\n2 2 2 8 2\ndirect\n0.267732 0.622941 0.190786 Li\n0.732268 0.377059 0.809214 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.318669 0.644631 0.764645 P\n0.681331 0.355369 0.235355 P\n0.309488 0.347548 0.658116 O\n0.690512 0.652452 0.341884 O\n0.363338 0.233082 0.078668 O\n0.750687 0.204304 0.387619 O\n0.636662 0.766918 0.921332 O\n0.249313 0.795696 0.612381 O\n0.124265 0.659276 0.888665 O\n0.875735 0.340724 0.111335 O\n0.136321 0.935447 0.268392 F\n0.863679 0.064553 0.731608 F\n",
"nsites": 16,
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"elements": [
"Li",
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-Li-O-P",
"density": 3.373670169172414,
"density_atomic": 0.090374863280353,
"volume": 177.04037847743348,
"volume_molar": 6.663512996217368,
"formula_full": "Li2 Co2 P2 O8 F2",
"formula_reduced": "LiCoPO4F",
"formula_anonymous": "ABCDE4",
"energy": -109.88542585,
"energy_per_atom": -6.867839115625,
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"energy_uncorrected": -100.18942585,
"band_gap": 0.808,
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"updated_at": "2021-11-28T01:34:52.917000Z",
"spacegroup": 2
},
{
"id": "mp-707342",
"created_at": "2022-09-04T14:40:19.167914Z",
"structure_string": "Zn2 H36 Ru4 Br14 N12\n1.0\n10.495229 0.000000 0.000000\n0.000000 9.250109 0.000000\n0.000000 1.105379 10.344231\nZn H Ru Br N\n2 36 4 14 12\ndirect\n0.250000 0.262554 0.506813 Zn\n0.750000 0.737446 0.493187 Zn\n0.869875 0.580597 0.144046 H\n0.369875 0.419403 0.855954 H\n0.130125 0.419403 0.855954 H\n0.630125 0.580597 0.144046 H\n0.980078 0.452843 0.141580 H\n0.480078 0.547157 0.858420 H\n0.019922 0.547157 0.858420 H\n0.519922 0.452843 0.141580 H\n0.894000 0.464271 0.273440 H\n0.394000 0.535729 0.726560 H\n0.106000 0.535729 0.726560 H\n0.606000 0.464271 0.273440 H\n0.829975 0.196281 0.340621 H\n0.329975 0.803719 0.659379 H\n0.170025 0.803719 0.659379 H\n0.670025 0.196281 0.340621 H\n0.750000 0.084196 0.258738 H\n0.250000 0.915804 0.741262 H\n0.750000 0.931830 0.778207 H\n0.250000 0.068170 0.221793 H\n0.828902 0.920366 0.915830 H\n0.328902 0.079634 0.084170 H\n0.171098 0.079634 0.084170 H\n0.671098 0.920366 0.915830 H\n0.910541 0.096560 0.695194 H\n0.410541 0.903440 0.304806 H\n0.089459 0.903440 0.304806 H\n0.589459 0.096560 0.695194 H\n0.972451 0.246913 0.736051 H\n0.472451 0.753087 0.263949 H\n0.027549 0.753087 0.263949 H\n0.527549 0.246913 0.736051 H\n0.853620 0.256365 0.633478 H\n0.353620 0.743635 0.366522 H\n0.146380 0.743635 0.366522 H\n0.646380 0.256365 0.633478 H\n0.750000 0.332652 0.108864 Ru\n0.250000 0.667348 0.891136 Ru\n0.750000 0.194287 0.867295 Ru\n0.250000 0.805713 0.132705 Ru\n0.750000 0.473242 0.882110 Br\n0.250000 0.526758 0.117890 Br\n0.570219 0.177011 0.035205 Br\n0.070219 0.822989 0.964795 Br\n0.429781 0.822989 0.964795 Br\n0.929781 0.177011 0.035205 Br\n0.250000 0.528925 0.507130 Br\n0.750000 0.471075 0.492870 Br\n0.250000 0.186517 0.742967 Br\n0.750000 0.813483 0.257033 Br\n0.067468 0.174263 0.395863 Br\n0.567468 0.825737 0.604137 Br\n0.932532 0.825737 0.604137 Br\n0.432532 0.174263 0.395863 Br\n0.890433 0.473447 0.174146 N\n0.390433 0.526553 0.825854 N\n0.109567 0.526553 0.825854 N\n0.609567 0.473447 0.174146 N\n0.750000 0.189150 0.284496 N\n0.250000 0.810850 0.715504 N\n0.750000 0.965871 0.869320 N\n0.250000 0.034129 0.130680 N\n0.886983 0.199346 0.716925 N\n0.386983 0.800654 0.283075 N\n0.113017 0.800654 0.283075 N\n0.613017 0.199346 0.716925 N\n",
"nsites": 68,
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"elements": [
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"H",
"Ru",
"Br",
"N"
],
"chemical_system": "Br-H-N-Ru-Zn",
"density": 3.0724578361950736,
"density_atomic": 0.06771298089452826,
"volume": 1004.2387604515419,
"volume_molar": 8.893628194245744,
"formula_full": "Zn2 H36 Ru4 Br14 N12",
"formula_reduced": "ZnH18Ru2Br7N6",
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