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{
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{
"id": "mp-1042037",
"created_at": "2022-09-04T14:42:40.079910Z",
"structure_string": "Mg4 Fe4 P8 O28\n1.0\n5.576253 -0.109018 0.256558\n-1.437072 12.182485 1.436845\n0.083547 -0.009812 7.416073\nMg Fe P O\n4 4 8 28\ndirect\n0.658980 0.328363 0.651738 Mg\n0.158850 0.828349 0.651901 Mg\n0.840939 0.171636 0.348356 Mg\n0.341166 0.671641 0.348077 Mg\n0.837062 0.579156 0.199507 Fe\n0.662954 0.920874 0.800431 Fe\n0.336874 0.079157 0.200327 Fe\n0.163024 0.420785 0.799747 Fe\n0.530990 0.341335 0.093571 P\n0.031457 0.841356 0.093666 P\n0.968946 0.158640 0.906497 P\n0.468656 0.658652 0.906237 P\n0.324155 0.099725 0.613552 P\n0.824075 0.599767 0.613160 P\n0.175799 0.400293 0.386488 P\n0.676004 0.900241 0.386798 P\n0.455694 0.344016 0.897251 O\n0.955584 0.844027 0.897488 O\n0.044174 0.155904 0.102837 O\n0.544405 0.655942 0.102457 O\n0.732578 0.432107 0.117852 O\n0.233006 0.932213 0.117756 O\n0.767427 0.067865 0.882127 O\n0.267206 0.567783 0.882054 O\n0.581640 0.225763 0.171098 O\n0.082149 0.725739 0.170884 O\n0.918213 0.274212 0.829038 O\n0.417874 0.774264 0.829069 O\n0.935153 0.323949 0.431387 O\n0.435458 0.823821 0.431504 O\n0.564821 0.176057 0.568690 O\n0.064643 0.676172 0.568438 O\n0.152847 0.110505 0.458710 O\n0.653090 0.610341 0.458116 O\n0.347133 0.389519 0.541311 O\n0.847001 0.889664 0.541827 O\n0.213420 0.140848 0.793594 O\n0.712840 0.641003 0.792903 O\n0.286522 0.359193 0.206422 O\n0.787349 0.859099 0.206997 O\n0.643132 0.020398 0.329858 O\n0.143121 0.520482 0.329668 O\n0.856798 0.479604 0.670235 O\n0.356796 0.979532 0.670372 O\n",
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{
"id": "mp-776392",
"created_at": "2022-09-04T14:42:58.676404Z",
"structure_string": "Na4 Ni6 O14\n1.0\n7.053271 0.000000 0.000000\n3.063148 6.393571 0.000000\n3.095338 1.940909 6.077260\nNa Ni O\n4 6 14\ndirect\n0.134932 0.282595 0.563138 Na\n0.197969 0.951535 0.358353 Na\n0.028568 0.633996 0.830906 Na\n0.422466 0.207855 0.869113 Na\n0.288312 0.572271 0.144400 Ni\n0.576880 0.143353 0.283742 Ni\n0.001263 0.998300 0.001307 Ni\n0.851862 0.715608 0.427986 Ni\n0.430640 0.852499 0.714087 Ni\n0.713844 0.429346 0.860352 Ni\n0.305213 0.277309 0.228729 O\n0.297827 0.872121 0.007682 O\n0.579655 0.439059 0.157875 O\n0.870450 0.007979 0.293278 O\n0.143460 0.620094 0.422710 O\n0.990263 0.703054 0.136765 O\n0.473800 0.125326 0.577270 O\n0.553085 0.853579 0.417871 O\n0.798013 0.446269 0.569717 O\n0.138245 0.943990 0.726417 O\n0.416946 0.558894 0.854010 O\n0.727885 0.720437 0.722783 O\n0.710560 0.132886 0.988842 O\n0.993785 0.292097 0.901510 O\n",
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"elements": [
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],
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"density": 4.048143414328433,
"density_atomic": 0.08757282542153884,
"volume": 274.05761872446243,
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"formula_full": "Na4 Ni6 O14",
"formula_reduced": "Na2Ni3O7",
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"energy": -133.87198104,
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"updated_at": "2021-11-28T01:36:03.236000Z",
"spacegroup": 1
},
{
"id": "mp-1019316",
"created_at": "2022-09-04T14:47:34.029236Z",
"structure_string": "Tc4 N2\n1.0\n1.424683 -2.467624 0.000000\n1.424683 2.467624 0.000000\n0.000000 0.000000 9.744362\nTc N\n4 2\ndirect\n0.333333 0.666667 0.392029 Tc\n0.666667 0.333333 0.607971 Tc\n0.666667 0.333333 0.892029 Tc\n0.333333 0.666667 0.107971 Tc\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n",
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"volume": 68.51420658002704,
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"spacegroup": 194
},
{
"id": "mp-755594",
"created_at": "2022-09-04T14:44:57.812788Z",
"structure_string": "Zn1 Re1 O4\n1.0\n3.274934 -3.363803 0.000000\n3.274934 3.363803 0.000000\n0.000000 0.000000 3.109690\nZn Re O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Re\n0.217522 0.217522 0.500000 O\n0.687063 0.312937 0.000000 O\n0.312937 0.687063 0.000000 O\n0.782478 0.782478 0.500000 O\n",
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"elements": [
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],
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"density": 7.649351327369402,
"density_atomic": 0.0875731662362407,
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"formula_full": "Zn1 Re1 O4",
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"formula_anonymous": "ABC4",
"energy": -44.72746804,
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"updated_at": "2021-11-28T01:36:48.464000Z",
"spacegroup": 65
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{
"id": "mp-531343",
"created_at": "2022-09-04T14:46:55.381233Z",
"structure_string": "Zn12 Mo12 O32\n1.0\n5.742735 0.068871 9.767207\n2.711247 5.062893 9.767207\n0.226533 0.137511 22.659354\nZn Mo O\n12 12 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.179703 0.179703 0.089784 Zn\n0.308489 0.308489 0.154626 Zn\n0.000000 0.000000 0.500000 Zn\n0.499831 0.499831 0.249749 Zn\n0.179755 0.179755 0.589949 Zn\n0.309389 0.309389 0.654310 Zn\n0.690611 0.690611 0.345690 Zn\n0.820245 0.820245 0.410051 Zn\n0.500169 0.500169 0.750251 Zn\n0.691511 0.691511 0.845374 Zn\n0.820297 0.820297 0.910216 Zn\n0.270014 0.270014 0.353104 Mo\n0.269962 0.706057 0.135076 Mo\n0.706057 0.269962 0.135076 Mo\n0.293545 0.729530 0.364861 Mo\n0.729530 0.293545 0.364861 Mo\n0.729587 0.729587 0.146844 Mo\n0.270413 0.270413 0.853156 Mo\n0.270470 0.706455 0.635139 Mo\n0.706455 0.270470 0.635139 Mo\n0.293943 0.730038 0.864924 Mo\n0.730038 0.293943 0.864924 Mo\n0.729986 0.729986 0.646896 Mo\n0.116517 0.116517 0.058496 O\n0.106844 0.106844 0.323891 O\n0.106712 0.647703 0.053766 O\n0.647703 0.106712 0.053766 O\n0.369917 0.369917 0.185018 O\n0.116973 0.116973 0.558263 O\n0.144483 0.615676 0.307808 O\n0.615676 0.144483 0.307808 O\n0.615722 0.615722 0.072145 O\n0.384284 0.384284 0.427174 O\n0.384251 0.854537 0.192086 O\n0.854537 0.384251 0.192086 O\n0.107494 0.107494 0.823825 O\n0.107615 0.647745 0.553399 O\n0.647745 0.107615 0.553399 O\n0.629619 0.629619 0.314879 O\n0.370381 0.370381 0.685121 O\n0.352255 0.892385 0.446601 O\n0.892385 0.352255 0.446601 O\n0.892506 0.892506 0.176175 O\n0.145463 0.615749 0.807914 O\n0.615749 0.145463 0.807914 O\n0.615716 0.615716 0.572826 O\n0.384278 0.384278 0.927855 O\n0.384324 0.855517 0.692192 O\n0.855517 0.384324 0.692192 O\n0.883027 0.883027 0.441737 O\n0.630083 0.630083 0.814982 O\n0.352297 0.893288 0.946234 O\n0.893288 0.352297 0.946234 O\n0.893156 0.893156 0.676109 O\n0.883483 0.883483 0.941504 O\n",
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"volume": 639.4649523582704,
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"formula_full": "Zn12 Mo12 O32",
"formula_reduced": "Zn3Mo3O8",
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"energy": -392.0255346,
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"spacegroup": 166
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{
"id": "mp-10924",
"created_at": "2022-09-04T14:46:08.412222Z",
"structure_string": "Mg1 Co6 P4\n1.0\n3.285653 -5.690919 0.000000\n3.285653 5.690919 0.000000\n0.000000 0.000000 3.358782\nMg Co P\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.198725 0.801275 0.500000 Co\n0.198725 0.397450 0.500000 Co\n0.534942 0.069885 0.000000 Co\n0.930115 0.465058 0.000000 Co\n0.534942 0.465058 0.000000 Co\n0.602550 0.801275 0.500000 Co\n0.812774 0.187226 0.500000 P\n0.374451 0.187226 0.500000 P\n0.333333 0.666667 0.000000 P\n0.812774 0.625549 0.500000 P\n",
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"density": 6.6338120861335526,
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"volume": 125.60759850585171,
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"formula_full": "Mg1 Co6 P4",
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"spacegroup": 187
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{
"id": "mp-12985",
"created_at": "2022-09-04T14:46:18.594848Z",
"structure_string": "Pr1 Co2 B2 C1\n1.0\n-1.843414 1.843414 5.040422\n1.843414 -1.843414 5.040422\n1.843414 1.843414 -5.040422\nPr Co B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.650178 0.650178 0.000000 B\n0.349822 0.349822 0.000000 B\n0.500000 0.500000 0.000000 C\n",
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{
"id": "mp-1388887",
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"structure_string": "Zn4 Fe4 O8\n1.0\n3.023306 0.000000 0.000000\n-1.070645 7.742604 0.000000\n-1.474674 -1.655084 7.804984\nZn Fe O\n4 4 8\ndirect\n0.584314 0.861339 0.231248 Zn\n0.455377 0.164168 0.800637 Zn\n0.953586 0.142823 0.107449 Zn\n0.857501 0.869967 0.900378 Zn\n0.188813 0.799998 0.563875 Fe\n0.382023 0.500429 0.192376 Fe\n0.700887 0.512014 0.838668 Fe\n0.848596 0.223396 0.471457 Fe\n0.461485 0.319405 0.629611 O\n0.236772 0.700352 0.771595 O\n0.860671 0.358355 0.261528 O\n0.574957 0.696771 0.411237 O\n0.821144 0.978198 0.668496 O\n0.885026 0.656968 0.099624 O\n0.206232 0.034694 0.324472 O\n0.175005 0.341787 0.952968 O\n",
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"volume": 182.70110357829324,
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"formula_full": "Zn4 Fe4 O8",
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{
"id": "mp-851087",
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"structure_string": "Li4 Fe4 O4 F8\n1.0\n3.327446 0.000013 0.000017\n0.000024 5.741472 -0.000039\n0.000054 -0.000065 11.954057\nLi Fe O F\n4 4 4 8\ndirect\n0.499997 0.499996 0.000006 Li\n0.999997 0.999996 0.000006 Li\n0.999996 0.000002 0.499994 Li\n0.499996 0.500001 0.499994 Li\n0.499999 0.831241 0.750003 Fe\n0.500029 0.168721 0.249997 Fe\n0.999998 0.331241 0.750001 Fe\n0.000032 0.668720 0.249998 Fe\n0.000031 0.998462 0.249997 O\n0.500029 0.498467 0.249997 O\n0.499999 0.501496 0.750002 O\n0.999999 0.001503 0.750002 O\n0.000043 0.333423 0.584451 F\n0.500044 0.833426 0.584450 F\n0.999995 0.333419 0.915554 F\n0.499997 0.833422 0.915553 F\n0.500013 0.166563 0.415547 F\n0.000010 0.666565 0.415546 F\n0.499997 0.166571 0.084450 F\n0.999998 0.666572 0.084450 F\n",
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{
"id": "mp-1095177",
"created_at": "2022-09-04T14:40:41.596211Z",
"structure_string": "Si4 Ni4\n1.0\n4.503694 0.000000 0.000000\n0.000000 4.503694 0.000000\n0.000000 0.000000 4.503694\nSi Ni\n4 4\ndirect\n0.653170 0.153170 0.346830 Si\n0.153170 0.346830 0.653170 Si\n0.346830 0.653170 0.153170 Si\n0.846830 0.846830 0.846830 Si\n0.350496 0.850496 0.649504 Ni\n0.850496 0.649504 0.350496 Ni\n0.649504 0.350496 0.850496 Ni\n0.149504 0.149504 0.149504 Ni\n",
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{
"id": "mp-1075997",
"created_at": "2022-09-04T14:43:13.910820Z",
"structure_string": "Sr4 Ca4 Fe1 Co7 O24\n1.0\n5.482119 5.482897 0.000000\n-5.482119 5.482897 0.000000\n0.000000 0.017855 7.597724\nSr Ca Fe Co O\n4 4 1 7 24\ndirect\n0.745918 0.253788 0.751945 Sr\n0.745992 0.745992 0.752225 Sr\n0.253788 0.745918 0.751945 Sr\n0.253934 0.253934 0.248601 Sr\n0.744058 0.257192 0.243912 Ca\n0.742752 0.742752 0.245282 Ca\n0.256647 0.256647 0.755378 Ca\n0.257192 0.744058 0.243912 Ca\n0.999960 0.999960 0.001620 Fe\n0.999971 0.499917 0.001432 Co\n0.000219 0.000219 0.499187 Co\n0.000088 0.500176 0.498319 Co\n0.499917 0.999971 0.001432 Co\n0.499722 0.499722 0.000813 Co\n0.500176 0.000088 0.498319 Co\n0.499926 0.499926 0.498291 Co\n0.751474 0.999106 0.005603 O\n0.745704 0.499181 0.006951 O\n0.735236 0.000892 0.496245 O\n0.744223 0.501206 0.490951 O\n0.248224 0.999723 0.002579 O\n0.254206 0.501517 0.002432 O\n0.265029 0.999056 0.498537 O\n0.255988 0.499495 0.499076 O\n0.002878 0.002878 0.733379 O\n0.001938 0.497854 0.763709 O\n0.997744 0.997744 0.267382 O\n0.998495 0.501290 0.237134 O\n0.497854 0.001938 0.763709 O\n0.497139 0.497139 0.750418 O\n0.501290 0.998495 0.237134 O\n0.502144 0.502144 0.249772 O\n0.999723 0.248224 0.002579 O\n0.999106 0.751474 0.005603 O\n0.999056 0.265029 0.498537 O\n0.000892 0.735236 0.496245 O\n0.501517 0.254206 0.002432 O\n0.499181 0.745704 0.006951 O\n0.499495 0.255988 0.499076 O\n0.501206 0.744223 0.490951 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.955897009518213,
"density_atomic": 0.08757657099886827,
"volume": 456.7431625122307,
"volume_molar": 6.876429039540521,
"formula_full": "Sr4 Ca4 Fe1 Co7 O24",
"formula_reduced": "Sr4Ca4FeCo7O24",
"formula_anonymous": "AB4C4D7E24",
"energy": -270.91131371,
"energy_per_atom": -6.77278284275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.70131371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.411413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.845000Z",
"spacegroup": 8
},
{
"id": "mp-581162",
"created_at": "2022-09-04T14:43:18.239266Z",
"structure_string": "Li12 V4 O16\n1.0\n5.175642 0.000000 0.000000\n0.000000 6.409420 0.000000\n0.000000 0.000000 11.014794\nLi V O\n12 4 16\ndirect\n0.191216 0.996270 0.665795 Li\n0.808784 0.496270 0.334205 Li\n0.308784 0.996270 0.165795 Li\n0.808784 0.003730 0.334205 Li\n0.306330 0.750000 0.921817 Li\n0.193670 0.750000 0.421817 Li\n0.691216 0.003730 0.834205 Li\n0.806330 0.250000 0.578183 Li\n0.691216 0.496270 0.834205 Li\n0.191216 0.503730 0.665795 Li\n0.308784 0.503730 0.165795 Li\n0.693670 0.250000 0.078183 Li\n0.186836 0.250000 0.913177 V\n0.813164 0.750000 0.086823 V\n0.686836 0.750000 0.586823 V\n0.313164 0.250000 0.413177 V\n0.701777 0.750000 0.937771 O\n0.348427 0.750000 0.586689 O\n0.203027 0.472571 0.337568 O\n0.203027 0.027429 0.337568 O\n0.201777 0.250000 0.562229 O\n0.703027 0.527429 0.162432 O\n0.796973 0.972571 0.662432 O\n0.703027 0.972571 0.162432 O\n0.298223 0.250000 0.062229 O\n0.798223 0.750000 0.437771 O\n0.296973 0.027429 0.837568 O\n0.796973 0.527429 0.662432 O\n0.651573 0.250000 0.413311 O\n0.151573 0.750000 0.086689 O\n0.848427 0.250000 0.913311 O\n0.296973 0.472571 0.837568 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 2.467904198957319,
"density_atomic": 0.08757711599011526,
"volume": 365.39225616440496,
"volume_molar": 6.876386247612576,
"formula_full": "Li12 V4 O16",
"formula_reduced": "Li3VO4",
"formula_anonymous": "AB3C4",
"energy": -218.41173467,
"energy_per_atom": -6.8253667084375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -200.61973467,
"band_gap": 3.939,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.500000Z",
"spacegroup": 62
}
]
}