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{
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"results": [
{
"id": "mp-1272753",
"created_at": "2022-09-04T14:39:47.591804Z",
"structure_string": "La4 Co4 O12\n1.0\n-1.537544 -4.547885 2.801426\n4.781667 -0.009233 8.095062\n-4.782522 0.029009 2.811539\nLa Co O\n4 4 12\ndirect\n0.252282 0.875562 0.118646 La\n0.248766 0.373046 0.632447 La\n0.752470 0.625395 0.372554 La\n0.748916 0.127194 0.873665 La\n0.504866 0.999523 0.495239 Co\n0.001107 0.750556 0.745544 Co\n0.495019 0.503331 0.004466 Co\n0.000304 0.248469 0.254877 Co\n0.319236 0.618735 0.365278 O\n0.328910 0.119480 0.853428 O\n0.678355 0.881671 0.134869 O\n0.673852 0.374064 0.651636 O\n0.743567 0.629320 0.809838 O\n0.749317 0.126796 0.305452 O\n0.263670 0.875191 0.677070 O\n0.243795 0.368036 0.195850 O\n0.183587 0.123062 0.443413 O\n0.176545 0.627170 0.944862 O\n0.822592 0.374445 0.069645 O\n0.812843 0.878956 0.551213 O\n",
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"updated_at": "2021-11-28T01:34:24.964000Z",
"spacegroup": 1
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{
"id": "mp-755839",
"created_at": "2022-09-04T14:46:29.465971Z",
"structure_string": "Li6 V2 Cr6 O16\n1.0\n-0.000344 -3.086282 5.049550\n-3.376432 8.276986 5.054750\n-5.204328 -1.525941 2.536033\nLi V Cr O\n6 2 6 16\ndirect\n0.500410 0.999933 0.499583 Li\n0.000193 0.499919 0.499942 Li\n0.749825 0.749762 0.500361 Li\n0.250235 0.250787 0.499519 Li\n0.000007 0.999928 0.499593 Li\n0.499866 0.499924 0.499927 Li\n0.500147 0.501185 0.999654 V\n0.000300 0.999800 0.999459 V\n0.749488 0.750448 0.999981 Cr\n0.999725 0.498528 0.000525 Cr\n0.250524 0.750456 0.999993 Cr\n0.250089 0.250638 0.000151 Cr\n0.499441 0.998540 0.001130 Cr\n0.749789 0.250623 0.000130 Cr\n0.889725 0.629335 0.220374 O\n0.389529 0.128753 0.220754 O\n0.112498 0.370668 0.775208 O\n0.612544 0.871009 0.775069 O\n0.129431 0.882841 0.218578 O\n0.631617 0.384346 0.215486 O\n0.390534 0.625870 0.218827 O\n0.892436 0.125980 0.214995 O\n0.652319 0.882977 0.218349 O\n0.153089 0.384481 0.215377 O\n0.868323 0.116507 0.784707 O\n0.365904 0.615493 0.785935 O\n0.608862 0.375287 0.782468 O\n0.108555 0.874243 0.782976 O\n0.346739 0.116387 0.784857 O\n0.847856 0.615356 0.786091 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"V",
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],
"chemical_system": "Cr-Li-O-V",
"density": 3.960875949999624,
"density_atomic": 0.10057520707933508,
"volume": 298.2842478895976,
"volume_molar": 5.987699090939632,
"formula_full": "Li6 V2 Cr6 O16",
"formula_reduced": "Li3VCr3O8",
"formula_anonymous": "AB3C3D8",
"energy": -238.56561612,
"energy_per_atom": -7.9521872039999995,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.685000Z",
"spacegroup": 166
},
{
"id": "mp-780636",
"created_at": "2022-09-04T14:47:05.978731Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.557733 0.000000 0.000000\n0.199939 5.445163 0.000000\n0.185153 0.480830 7.517187\nMn O F\n6 10 2\ndirect\n0.494908 0.162016 0.832469 Mn\n0.500000 0.500000 0.500000 Mn\n0.505092 0.837984 0.167531 Mn\n0.000000 0.000000 0.500000 Mn\n0.979513 0.330318 0.151244 Mn\n0.020487 0.669682 0.848756 Mn\n0.798955 0.043577 0.263215 O\n0.805527 0.374998 0.932673 O\n0.693212 0.868271 0.935958 O\n0.687141 0.196984 0.600796 O\n0.705144 0.545583 0.269193 O\n0.312859 0.803016 0.399204 O\n0.306788 0.131729 0.064042 O\n0.294856 0.454417 0.730807 O\n0.194473 0.625002 0.067327 O\n0.201045 0.956423 0.736785 O\n0.816876 0.693384 0.620026 F\n0.183124 0.306616 0.379974 F\n",
"nsites": 18,
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"elements": [
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"O",
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],
"chemical_system": "F-Mn-O",
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"volume": 186.5585332917465,
"volume_molar": 6.2415652636780194,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.13946462,
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"updated_at": "2021-11-28T01:37:55.327000Z",
"spacegroup": 2
},
{
"id": "mp-1102138",
"created_at": "2022-09-04T14:39:05.870649Z",
"structure_string": "Ti4 Co4 P4\n1.0\n3.548158 0.000000 0.000000\n0.000000 6.038015 0.000000\n0.000000 0.000000 6.842224\nTi Co P\n4 4 4\ndirect\n0.250000 0.975513 0.322286 Ti\n0.250000 0.475513 0.177714 Ti\n0.750000 0.024487 0.677714 Ti\n0.750000 0.524487 0.822286 Ti\n0.250000 0.859667 0.938464 Co\n0.250000 0.359667 0.561536 Co\n0.750000 0.140333 0.061536 Co\n0.750000 0.640333 0.438464 Co\n0.250000 0.232251 0.877525 P\n0.250000 0.732251 0.622475 P\n0.750000 0.767749 0.122475 P\n0.750000 0.267749 0.377525 P\n",
"nsites": 12,
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"elements": [
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"P"
],
"chemical_system": "Co-P-Ti",
"density": 6.2428341064387265,
"density_atomic": 0.08186284235843268,
"volume": 146.58665218901822,
"volume_molar": 7.356378775161916,
"formula_full": "Ti4 Co4 P4",
"formula_reduced": "TiCoP",
"formula_anonymous": "ABC",
"energy": -95.42709408,
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"updated_at": "2021-11-28T01:34:29.437000Z",
"spacegroup": 62
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{
"id": "mp-774402",
"created_at": "2022-09-04T14:47:00.125136Z",
"structure_string": "V1 Cr3 P6 O24\n1.0\n7.656605 -4.275839 0.000000\n7.656605 4.275839 0.000000\n5.268758 0.000000 7.010462\nV Cr P O\n1 3 6 24\ndirect\n0.140713 0.140713 0.140713 V\n0.857123 0.857123 0.857123 Cr\n0.642420 0.642420 0.642420 Cr\n0.357391 0.357391 0.357391 Cr\n0.533799 0.966159 0.249783 P\n0.249783 0.533799 0.966159 P\n0.966159 0.249783 0.533799 P\n0.033692 0.748212 0.467378 P\n0.748212 0.467378 0.033692 P\n0.467378 0.033692 0.748212 P\n0.488605 0.861266 0.725738 O\n0.861266 0.725738 0.488605 O\n0.717632 0.937247 0.077112 O\n0.725738 0.488605 0.861266 O\n0.558115 0.783310 0.423736 O\n0.358984 0.998756 0.218372 O\n0.077112 0.717632 0.937247 O\n0.423736 0.558115 0.783310 O\n0.783310 0.423736 0.558115 O\n0.007856 0.779638 0.636687 O\n0.064013 0.927104 0.283754 O\n0.779638 0.636687 0.007856 O\n0.218372 0.358984 0.998756 O\n0.937247 0.077112 0.717632 O\n0.998756 0.218372 0.358984 O\n0.217104 0.577498 0.436471 O\n0.577498 0.436471 0.217104 O\n0.927104 0.283754 0.064013 O\n0.636687 0.007856 0.779638 O\n0.436471 0.217104 0.577498 O\n0.279265 0.508248 0.136818 O\n0.283754 0.064013 0.927104 O\n0.136818 0.279265 0.508248 O\n0.508248 0.136818 0.279265 O\n",
"nsites": 34,
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],
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"density": 2.80996295594643,
"density_atomic": 0.07407040085532081,
"volume": 459.0227622287483,
"volume_molar": 8.130293194663334,
"formula_full": "V1 Cr3 P6 O24",
"formula_reduced": "VCr3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -270.38227776,
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"updated_at": "2021-11-28T01:37:45.526000Z",
"spacegroup": 146
},
{
"id": "mp-998901",
"created_at": "2022-09-04T14:41:35.935773Z",
"structure_string": "Th1 C1\n1.0\n3.192985 0.000000 0.000000\n0.000000 3.192985 0.000000\n0.000000 0.000000 3.192985\nTh C\n1 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
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"elements": [
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"C"
],
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"density": 12.449017226025996,
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"volume": 32.55297127295028,
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"formula_full": "Th1 C1",
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"energy": -15.90485875,
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"updated_at": "2021-11-28T01:35:27.226000Z",
"spacegroup": 221
},
{
"id": "mp-541775",
"created_at": "2022-09-04T14:42:29.299711Z",
"structure_string": "Tl2 Mo6 O18\n1.0\n3.925528 7.705805 0.000000\n-3.925528 7.705805 0.000000\n0.000000 0.318526 6.571002\nTl Mo O\n2 6 18\ndirect\n0.698498 0.698498 0.177052 Tl\n0.301502 0.301502 0.822948 Tl\n0.882967 0.882967 0.638042 Mo\n0.117033 0.117033 0.361958 Mo\n0.684407 0.204099 0.268378 Mo\n0.795901 0.315593 0.731622 Mo\n0.315593 0.795901 0.731622 Mo\n0.204099 0.684407 0.268378 Mo\n0.748321 0.251679 0.000000 O\n0.251679 0.748321 0.000000 O\n0.785332 0.785332 0.516249 O\n0.214668 0.214668 0.483751 O\n0.852242 0.852242 0.894492 O\n0.147758 0.147758 0.105508 O\n0.463320 0.463320 0.295915 O\n0.536680 0.536680 0.704085 O\n0.964638 0.964638 0.306655 O\n0.035362 0.035362 0.693345 O\n0.576145 0.097056 0.211104 O\n0.902944 0.423855 0.788896 O\n0.423855 0.902944 0.788896 O\n0.097056 0.576145 0.211104 O\n0.684747 0.156989 0.586527 O\n0.843011 0.315253 0.413473 O\n0.315253 0.843011 0.413473 O\n0.156989 0.684747 0.586527 O\n",
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"formula_full": "Tl2 Mo6 O18",
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{
"id": "mp-1221848",
"created_at": "2022-09-04T14:43:15.692452Z",
"structure_string": "Mn8 N1 O16\n1.0\n5.864117 0.000000 0.000000\n1.466484 7.032614 0.000000\n1.466413 0.000802 7.033006\nMn N O\n8 1 16\ndirect\n0.924344 0.485021 0.818022 Mn\n0.424266 0.484899 0.817917 Mn\n0.575734 0.515101 0.182083 Mn\n0.075656 0.514979 0.181978 Mn\n0.333228 0.182029 0.484969 Mn\n0.833291 0.181970 0.485030 Mn\n0.166709 0.818030 0.514970 Mn\n0.666772 0.817971 0.515031 Mn\n0.500000 0.000000 0.000000 N\n0.521278 0.292093 0.622488 O\n0.021413 0.292115 0.622547 O\n0.978587 0.707885 0.377453 O\n0.478722 0.707907 0.377512 O\n0.832498 0.377428 0.292106 O\n0.332654 0.377602 0.292155 O\n0.667346 0.622398 0.707845 O\n0.167502 0.622572 0.707894 O\n0.828732 0.639303 0.047685 O\n0.327818 0.639030 0.047569 O\n0.672182 0.360970 0.952431 O\n0.171268 0.360697 0.952315 O\n0.852564 0.952253 0.639341 O\n0.351607 0.952430 0.639052 O\n0.648393 0.047570 0.360948 O\n0.147436 0.047747 0.360659 O\n",
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],
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"formula_full": "Mn8 N1 O16",
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"formula_anonymous": "AB8C16",
"energy": -198.8110271,
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{
"id": "mp-15577",
"created_at": "2022-09-04T14:47:09.361865Z",
"structure_string": "Pr16 Ga8 O36\n1.0\n11.164230 0.000000 0.000000\n0.000000 7.907608 0.000000\n0.000000 3.838129 11.049390\nPr Ga O\n16 8 36\ndirect\n0.622160 0.165270 0.911811 Pr\n0.122160 0.834730 0.588189 Pr\n0.377840 0.834730 0.088189 Pr\n0.877840 0.165270 0.411811 Pr\n0.621933 0.666251 0.928262 Pr\n0.121933 0.333749 0.571738 Pr\n0.378067 0.333749 0.071738 Pr\n0.878067 0.666251 0.428262 Pr\n0.588641 0.976431 0.305769 Pr\n0.088641 0.023569 0.194231 Pr\n0.411359 0.023569 0.694231 Pr\n0.911359 0.976431 0.805769 Pr\n0.603695 0.479128 0.282415 Pr\n0.103695 0.520872 0.217585 Pr\n0.396305 0.520872 0.717585 Pr\n0.896305 0.479128 0.782415 Pr\n0.684790 0.345501 0.615091 Ga\n0.184790 0.654499 0.884909 Ga\n0.315210 0.654499 0.384909 Ga\n0.815210 0.345501 0.115091 Ga\n0.687782 0.782303 0.627199 Ga\n0.187782 0.217697 0.872801 Ga\n0.312218 0.217697 0.372801 Ga\n0.812218 0.782303 0.127199 Ga\n0.510760 0.430787 0.898488 O\n0.010760 0.569213 0.601512 O\n0.489240 0.569213 0.101512 O\n0.989240 0.430787 0.398488 O\n0.495596 0.923444 0.895416 O\n0.995596 0.076556 0.604584 O\n0.504404 0.076556 0.104584 O\n0.004404 0.923444 0.395416 O\n0.531328 0.296065 0.678467 O\n0.031328 0.703935 0.821533 O\n0.468672 0.703935 0.321533 O\n0.968672 0.296065 0.178467 O\n0.726421 0.360126 0.460438 O\n0.226421 0.639874 0.039562 O\n0.529715 0.778572 0.672406 O\n0.273579 0.639874 0.539562 O\n0.749733 0.568168 0.612391 O\n0.249733 0.431832 0.887609 O\n0.250267 0.431832 0.387609 O\n0.750267 0.568168 0.112391 O\n0.731699 0.927509 0.475816 O\n0.231699 0.072491 0.024184 O\n0.268301 0.072491 0.524184 O\n0.768301 0.927509 0.975816 O\n0.776414 0.215621 0.748099 O\n0.276414 0.784379 0.751901 O\n0.223586 0.784379 0.251901 O\n0.723586 0.215621 0.248099 O\n0.775112 0.766032 0.767284 O\n0.275112 0.233968 0.732716 O\n0.224888 0.233968 0.232716 O\n0.724888 0.766032 0.267284 O\n0.970285 0.778572 0.172406 O\n0.470285 0.221428 0.327594 O\n0.029715 0.221428 0.827594 O\n0.773579 0.360126 0.960438 O\n",
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"energy": -477.14772814,
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"spacegroup": 14
},
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