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{
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"results": [
{
"id": "mp-19487",
"created_at": "2022-09-04T14:41:07.965703Z",
"structure_string": "Ba8 Mn4 P8 O32\n1.0\n5.413175 0.000000 -0.029113\n0.000000 9.117160 0.000000\n-0.014585 0.000000 16.444727\nBa Mn P O\n8 4 8 32\ndirect\n0.239821 0.657393 0.770425 Ba\n0.260179 0.157394 0.729575 Ba\n0.760178 0.342607 0.229575 Ba\n0.739822 0.842606 0.270425 Ba\n0.796295 0.202128 0.479471 Ba\n0.703705 0.702129 0.020529 Ba\n0.203706 0.797871 0.520529 Ba\n0.296294 0.297871 0.979471 Ba\n0.768301 0.017873 0.864367 Mn\n0.731698 0.517873 0.635633 Mn\n0.268303 0.482127 0.364368 Mn\n0.231698 0.982127 0.135633 Mn\n0.741451 0.895924 0.663027 P\n0.758549 0.395924 0.836973 P\n0.258550 0.104077 0.336973 P\n0.241450 0.604076 0.163027 P\n0.239728 0.904608 0.922086 P\n0.739729 0.595392 0.422086 P\n0.760271 0.095392 0.077914 P\n0.260272 0.404608 0.577914 P\n0.837536 0.989461 0.736498 O\n0.662464 0.489460 0.763502 O\n0.162464 0.010539 0.263501 O\n0.337537 0.510539 0.236498 O\n0.453530 0.887615 0.665773 O\n0.046470 0.387614 0.834227 O\n0.546469 0.112386 0.334226 O\n0.953531 0.612386 0.165774 O\n0.858492 0.739056 0.669632 O\n0.641509 0.239056 0.830368 O\n0.141509 0.260944 0.330368 O\n0.358492 0.760945 0.169632 O\n0.828832 0.967623 0.582311 O\n0.671170 0.467622 0.917689 O\n0.171169 0.032378 0.417689 O\n0.328831 0.532377 0.082311 O\n0.476861 0.851677 0.876504 O\n0.023137 0.351678 0.623496 O\n0.523138 0.148323 0.123496 O\n0.976862 0.648322 0.376504 O\n0.790379 0.598043 0.514041 O\n0.709621 0.098044 0.985959 O\n0.209622 0.401956 0.485959 O\n0.290378 0.901956 0.014041 O\n0.520829 0.698588 0.399300 O\n0.979170 0.198588 0.100700 O\n0.168782 0.060001 0.888962 O\n0.020829 0.801412 0.899299 O\n0.668783 0.439999 0.388962 O\n0.831217 0.939999 0.111038 O\n0.331218 0.560001 0.611038 O\n0.479170 0.301412 0.600701 O\n",
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"elements": [
"Ba",
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"P",
"O"
],
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"density_atomic": 0.06407182629139799,
"volume": 811.5891650021736,
"volume_molar": 9.399046521026836,
"formula_full": "Ba8 Mn4 P8 O32",
"formula_reduced": "Ba2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -413.03753064,
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"updated_at": "2021-11-28T01:35:13.711000Z",
"spacegroup": 14
},
{
"id": "mp-850945",
"created_at": "2022-09-04T14:42:27.041377Z",
"structure_string": "Li47 Ni8 O32\n1.0\n9.160415 0.000000 0.000000\n0.001812 9.402270 0.000000\n0.011606 0.033923 9.423171\nLi Ni O\n47 8 32\ndirect\n0.117003 0.148339 0.364604 Li\n0.119986 0.648171 0.132939 Li\n0.116317 0.115298 0.604137 Li\n0.115227 0.613396 0.894127 Li\n0.121509 0.364854 0.612447 Li\n0.121454 0.860350 0.887314 Li\n0.133789 0.882015 0.351320 Li\n0.116723 0.378287 0.142242 Li\n0.133906 0.106200 0.125614 Li\n0.137624 0.612266 0.377992 Li\n0.161166 0.371732 0.881631 Li\n0.160496 0.875309 0.617666 Li\n0.333277 0.374705 0.380654 Li\n0.340840 0.874233 0.116767 Li\n0.365184 0.608079 0.871038 Li\n0.366255 0.108273 0.627788 Li\n0.366833 0.880433 0.851219 Li\n0.367121 0.381022 0.647383 Li\n0.379968 0.861461 0.385559 Li\n0.378778 0.361829 0.114894 Li\n0.383854 0.114455 0.106952 Li\n0.386020 0.613898 0.392543 Li\n0.384465 0.147060 0.868665 Li\n0.383019 0.647674 0.630387 Li\n0.603577 0.351252 0.369810 Li\n0.617492 0.848789 0.129532 Li\n0.615941 0.383527 0.608869 Li\n0.615998 0.887059 0.892300 Li\n0.617860 0.640868 0.883561 Li\n0.619984 0.138060 0.613827 Li\n0.633615 0.620246 0.348319 Li\n0.632266 0.114741 0.147978 Li\n0.634511 0.890967 0.370612 Li\n0.649769 0.391056 0.125435 Li\n0.661156 0.126402 0.882820 Li\n0.658748 0.626525 0.618443 Li\n0.840833 0.119740 0.385334 Li\n0.845662 0.607849 0.115718 Li\n0.868129 0.391189 0.635976 Li\n0.866864 0.892833 0.871167 Li\n0.863863 0.621817 0.851583 Li\n0.864656 0.120242 0.652261 Li\n0.881738 0.641732 0.390416 Li\n0.881266 0.154029 0.114200 Li\n0.884909 0.884526 0.391507 Li\n0.884552 0.361120 0.896819 Li\n0.883931 0.853940 0.630081 Li\n0.101189 0.120919 0.867263 Ni\n0.098826 0.623817 0.633317 Ni\n0.401318 0.122590 0.368747 Ni\n0.402397 0.621799 0.130120 Ni\n0.598057 0.378322 0.869071 Ni\n0.598422 0.877636 0.629616 Ni\n0.887277 0.376468 0.360087 Ni\n0.899535 0.877442 0.130578 Ni\n0.011025 0.484175 0.762924 O\n0.010825 0.984483 0.735213 O\n0.027943 0.250720 0.006922 O\n0.020201 0.759183 0.491045 O\n0.250901 0.007174 0.980392 O\n0.249252 0.511101 0.520323 O\n0.235907 0.233613 0.735603 O\n0.236050 0.735145 0.759999 O\n0.264291 0.232774 0.240031 O\n0.264785 0.734099 0.260291 O\n0.251198 0.009721 0.480837 O\n0.249498 0.510013 0.019768 O\n0.479377 0.257569 0.510542 O\n0.479496 0.758760 0.988677 O\n0.490053 0.982520 0.238971 O\n0.489300 0.484352 0.261183 O\n0.510394 0.516919 0.736034 O\n0.510968 0.016382 0.760084 O\n0.521581 0.240914 0.011002 O\n0.521287 0.741711 0.488995 O\n0.739061 0.499327 0.975197 O\n0.749217 0.990488 0.518321 O\n0.735999 0.265432 0.741027 O\n0.735998 0.767578 0.758042 O\n0.758337 0.261819 0.256145 O\n0.766244 0.762445 0.259830 O\n0.754995 0.486855 0.477056 O\n0.751774 0.992187 0.018677 O\n0.981568 0.739776 0.992207 O\n0.977425 0.253658 0.497415 O\n0.992613 0.511657 0.259198 O\n0.988080 0.016532 0.261336 O\n",
"nsites": 87,
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"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 2.675657662323291,
"density_atomic": 0.10719494671461435,
"volume": 811.6054223304064,
"volume_molar": 5.617933442359718,
"formula_full": "Li47 Ni8 O32",
"formula_reduced": "Li47(NiO4)8",
"formula_anonymous": "A8B32C47",
"energy": -458.3100010400001,
"energy_per_atom": -5.267931046436782,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:51.507000Z",
"spacegroup": 1
},
{
"id": "mp-1232053",
"created_at": "2022-09-04T14:46:21.537637Z",
"structure_string": "Ce8 Mg4 Se16\n1.0\n13.486023 0.000000 0.000000\n0.000000 4.143913 0.000000\n0.000000 0.000000 14.523191\nCe Mg Se\n8 4 16\ndirect\n0.118892 0.250000 0.072735 Ce\n0.881108 0.750000 0.927265 Ce\n0.381108 0.750000 0.572735 Ce\n0.618892 0.250000 0.427265 Ce\n0.134568 0.250000 0.704290 Ce\n0.865432 0.750000 0.295710 Ce\n0.365432 0.750000 0.204290 Ce\n0.634568 0.250000 0.795710 Ce\n0.107478 0.750000 0.462150 Mg\n0.892522 0.250000 0.537850 Mg\n0.392522 0.250000 0.962150 Mg\n0.607478 0.750000 0.037850 Mg\n0.001081 0.750000 0.614661 Se\n0.998919 0.250000 0.385339 Se\n0.498919 0.250000 0.114661 Se\n0.501081 0.750000 0.885339 Se\n0.028788 0.250000 0.884593 Se\n0.971212 0.750000 0.115407 Se\n0.471212 0.750000 0.384593 Se\n0.528788 0.250000 0.615407 Se\n0.226533 0.250000 0.245998 Se\n0.773467 0.750000 0.754002 Se\n0.273467 0.750000 0.745998 Se\n0.726533 0.250000 0.254002 Se\n0.268024 0.750000 0.014342 Se\n0.731976 0.250000 0.985658 Se\n0.231976 0.250000 0.514342 Se\n0.768024 0.750000 0.485658 Se\n",
"nsites": 28,
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"elements": [
"Ce",
"Mg",
"Se"
],
"chemical_system": "Ce-Mg-Se",
"density": 5.07701215474828,
"density_atomic": 0.03449859890467192,
"volume": 811.6271642616808,
"volume_molar": 17.45618938508387,
"formula_full": "Ce8 Mg4 Se16",
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"updated_at": "2021-11-28T01:37:31.162000Z",
"spacegroup": 62
},
{
"id": "mp-1328326",
"created_at": "2022-09-04T14:45:21.295405Z",
"structure_string": "Mg8 Cu8 Bi8 O40\n1.0\n5.146939 0.000000 0.000000\n0.000000 10.069294 0.000000\n0.000000 0.000000 15.660944\nMg Cu Bi O\n8 8 8 40\ndirect\n0.507017 0.381367 0.583389 Mg\n0.007017 0.118633 0.583389 Mg\n0.007017 0.618633 0.916611 Mg\n0.992983 0.381367 0.083389 Mg\n0.492983 0.118633 0.083389 Mg\n0.992983 0.881367 0.416611 Mg\n0.492983 0.618633 0.416611 Mg\n0.507017 0.881367 0.916611 Mg\n0.004410 0.367253 0.480049 Cu\n0.495590 0.867253 0.519951 Cu\n0.995590 0.632747 0.519951 Cu\n0.504410 0.132747 0.480049 Cu\n0.995590 0.132747 0.980049 Cu\n0.004410 0.867253 0.019951 Cu\n0.495590 0.367253 0.980049 Cu\n0.504410 0.632747 0.019951 Cu\n0.940405 0.854691 0.737264 Bi\n0.059595 0.145309 0.262736 Bi\n0.559595 0.354691 0.262736 Bi\n0.059595 0.645309 0.237264 Bi\n0.440405 0.145309 0.762736 Bi\n0.440405 0.645309 0.737264 Bi\n0.559595 0.854691 0.237264 Bi\n0.940405 0.354691 0.762736 Bi\n0.879488 0.307041 0.340784 O\n0.248220 0.001257 0.994759 O\n0.251780 0.501257 0.005241 O\n0.242309 0.799687 0.822029 O\n0.257691 0.299687 0.177971 O\n0.879488 0.807041 0.159216 O\n0.257691 0.799687 0.322029 O\n0.620512 0.807041 0.659216 O\n0.248220 0.501257 0.505241 O\n0.120512 0.692959 0.659216 O\n0.620512 0.307041 0.840784 O\n0.757004 0.249286 0.517516 O\n0.748220 0.998743 0.505241 O\n0.757691 0.700313 0.322029 O\n0.324246 0.013545 0.184467 O\n0.748220 0.498743 0.994759 O\n0.120512 0.192959 0.840784 O\n0.742309 0.200313 0.677971 O\n0.257004 0.750714 0.982484 O\n0.251780 0.001257 0.494759 O\n0.242996 0.750714 0.482484 O\n0.675754 0.986455 0.815533 O\n0.757691 0.200313 0.177971 O\n0.824246 0.986455 0.315533 O\n0.242996 0.250714 0.017516 O\n0.257004 0.250714 0.517516 O\n0.751780 0.498743 0.494759 O\n0.751780 0.998743 0.005241 O\n0.824246 0.486455 0.184467 O\n0.742996 0.749286 0.482484 O\n0.742996 0.249286 0.017516 O\n0.757004 0.749286 0.982484 O\n0.675754 0.486455 0.684467 O\n0.742309 0.700313 0.822029 O\n0.242309 0.299687 0.677971 O\n0.324246 0.513545 0.315533 O\n0.175754 0.513545 0.815533 O\n0.379488 0.192959 0.340784 O\n0.175754 0.013545 0.684467 O\n0.379488 0.692959 0.159216 O\n",
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"density": 6.167607552565426,
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"volume": 811.644741363733,
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"formula_full": "Mg8 Cu8 Bi8 O40",
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"updated_at": "2021-11-28T01:37:01.598000Z",
"spacegroup": 61
},
{
"id": "mp-1221221",
"created_at": "2022-09-04T14:43:46.831711Z",
"structure_string": "Na6 Zn6 As6 O32\n1.0\n6.564700 -6.627549 0.000000\n6.564700 6.627549 0.000000\n-0.126299 0.000000 9.327580\nNa Zn As O\n6 6 6 32\ndirect\n0.327646 0.670844 0.330950 Na\n0.670844 0.330950 0.327646 Na\n0.330950 0.327646 0.670844 Na\n0.170844 0.827646 0.830950 Na\n0.830950 0.170844 0.827646 Na\n0.827646 0.830950 0.170844 Na\n0.992134 0.751053 0.502302 Zn\n0.502302 0.992134 0.751053 Zn\n0.751053 0.502302 0.992134 Zn\n0.492134 0.002302 0.251053 Zn\n0.251053 0.492134 0.002302 Zn\n0.002302 0.251053 0.492134 Zn\n0.500003 0.748637 0.001201 As\n0.001201 0.500003 0.748637 As\n0.748637 0.001201 0.500003 As\n0.000003 0.501201 0.248637 As\n0.248637 0.000003 0.501201 As\n0.501201 0.248637 0.000003 As\n0.630621 0.653013 0.917073 O\n0.917073 0.630621 0.653013 O\n0.653013 0.917073 0.630621 O\n0.372353 0.647534 0.088222 O\n0.084226 0.629488 0.355503 O\n0.348751 0.911383 0.374069 O\n0.629488 0.355503 0.084226 O\n0.911383 0.374069 0.348751 O\n0.647534 0.088222 0.372353 O\n0.374069 0.348751 0.911383 O\n0.088222 0.372353 0.647534 O\n0.355503 0.084226 0.629488 O\n0.129488 0.584226 0.855503 O\n0.411383 0.848751 0.874069 O\n0.147534 0.872353 0.588222 O\n0.874069 0.411383 0.848751 O\n0.588222 0.147534 0.872353 O\n0.855503 0.129488 0.584226 O\n0.130621 0.417073 0.153013 O\n0.417073 0.153013 0.130621 O\n0.153013 0.130621 0.417073 O\n0.872353 0.588222 0.147534 O\n0.584226 0.855503 0.129488 O\n0.848751 0.874069 0.411383 O\n0.944991 0.944991 0.944991 O\n0.077798 0.922842 0.077963 O\n0.922842 0.077963 0.077798 O\n0.077963 0.077798 0.922842 O\n0.422842 0.577798 0.577963 O\n0.577963 0.422842 0.577798 O\n0.444991 0.444991 0.444991 O\n0.577798 0.577963 0.422842 O\n",
"nsites": 50,
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"As",
"O"
],
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"density": 3.0522695189194367,
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"volume": 811.6462932775437,
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"formula_full": "Na6 Zn6 As6 O32",
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{
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"id": "mp-1173724",
"created_at": "2022-09-04T14:39:17.308850Z",
"structure_string": "Na4 Gd8 N2 Cl18 O2\n1.0\n8.192695 -0.151328 0.000000\n-2.469181 8.944306 0.000000\n0.000000 0.000000 11.136513\nNa Gd N Cl O\n4 8 2 18 2\ndirect\n0.221441 0.428110 0.989583 Na\n0.222762 0.428552 0.512398 Na\n0.778559 0.571890 0.489583 Na\n0.777238 0.571448 0.012398 Na\n0.293758 0.955265 0.450672 Gd\n0.286987 0.953610 0.039952 Gd\n0.390181 0.783421 0.752551 Gd\n0.403713 0.168942 0.752731 Gd\n0.596287 0.831058 0.252731 Gd\n0.609819 0.216579 0.252551 Gd\n0.706242 0.044735 0.950672 Gd\n0.713013 0.046390 0.539952 Gd\n0.439314 0.984690 0.874063 N\n0.560686 0.015310 0.374063 N\n0.109667 0.697115 0.587052 Cl\n0.105375 0.692476 0.914194 Cl\n0.241622 0.748764 0.249484 Cl\n0.119808 0.117178 0.596485 Cl\n0.116098 0.120211 0.903583 Cl\n0.259820 0.142618 0.249453 Cl\n0.349974 0.466058 0.751935 Cl\n0.494978 0.695295 0.005023 Cl\n0.495553 0.694721 0.497880 Cl\n0.505022 0.304705 0.505023 Cl\n0.504447 0.305279 0.997880 Cl\n0.650026 0.533942 0.251935 Cl\n0.740180 0.857382 0.749453 Cl\n0.880192 0.882822 0.096485 Cl\n0.883902 0.879788 0.403583 Cl\n0.758378 0.251236 0.749484 Cl\n0.890333 0.302885 0.087052 Cl\n0.894625 0.307524 0.414194 Cl\n0.441242 0.984821 0.622961 O\n0.558758 0.015179 0.122961 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Na",
"Gd",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Gd-N-Na-O",
"density": 4.188930490494178,
"density_atomic": 0.04187708620642882,
"volume": 811.899849774659,
"volume_molar": 14.380515230487797,
"formula_full": "Na4 Gd8 N2 Cl18 O2",
"formula_reduced": "Na2Gd4NCl9O",
"formula_anonymous": "ABC2D4E9",
"energy": -267.52325358,
"energy_per_atom": -7.8683309876470595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.37525358,
"band_gap": 2.1724,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0024346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.901000Z",
"spacegroup": 4
}
]
}