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{
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"results": [
{
"id": "mp-1222519",
"created_at": "2022-09-04T14:48:14.336909Z",
"structure_string": "Li2 Fe6 Si2 P2 O16\n1.0\n-0.003002 0.000000 -4.831569\n0.000000 -6.132256 0.000000\n-10.570316 0.000000 -0.006559\nLi Fe Si P O\n2 6 2 2 16\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.477955 0.750000 0.223299 Fe\n0.007676 0.750000 0.715350 Fe\n0.522045 0.250000 0.776701 Fe\n0.992324 0.250000 0.284650 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.571109 0.750000 0.902538 Si\n0.428891 0.250000 0.097462 Si\n0.923115 0.750000 0.404493 P\n0.076885 0.250000 0.595507 P\n0.708378 0.750000 0.047123 O\n0.796329 0.750000 0.539717 O\n0.291622 0.250000 0.952877 O\n0.203671 0.250000 0.460283 O\n0.242680 0.750000 0.404913 O\n0.231679 0.750000 0.904853 O\n0.757320 0.250000 0.595087 O\n0.768321 0.250000 0.095147 O\n0.794792 0.952373 0.334416 O\n0.713725 0.536874 0.832999 O\n0.205208 0.452373 0.665584 O\n0.286275 0.036874 0.167001 O\n0.205208 0.047627 0.665584 O\n0.286275 0.463126 0.167001 O\n0.794792 0.547627 0.334416 O\n0.713725 0.963126 0.832999 O\n",
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],
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"volume": 313.18161998598896,
"volume_molar": 6.735799282144481,
"formula_full": "Li2 Fe6 Si2 P2 O16",
"formula_reduced": "LiFe3SiPO8",
"formula_anonymous": "ABCD3E8",
"energy": -222.30128928,
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"spacegroup": 11
},
{
"id": "mp-1227270",
"created_at": "2022-09-04T14:40:56.663939Z",
"structure_string": "Ca2 Ti16 Zn4 O38\n1.0\n9.286064 0.000000 0.000000\n3.398246 8.662357 0.000000\n3.408863 2.329552 8.342954\nCa Ti Zn O\n2 16 4 38\ndirect\n0.004151 0.999520 0.996344 Ca\n0.497832 0.501621 0.500678 Ca\n0.848308 0.703449 0.282411 Ti\n0.277421 0.850044 0.694729 Ti\n0.696347 0.281055 0.850433 Ti\n0.149856 0.308033 0.715938 Ti\n0.721708 0.149082 0.303944 Ti\n0.297070 0.724249 0.150239 Ti\n0.352842 0.527787 0.923669 Ti\n0.919775 0.356518 0.527485 Ti\n0.520419 0.920321 0.363500 Ti\n0.640553 0.471572 0.080759 Ti\n0.078171 0.642544 0.478356 Ti\n0.472492 0.077697 0.643826 Ti\n0.873883 0.982207 0.649040 Ti\n0.654884 0.865516 0.984989 Ti\n0.013234 0.353206 0.130983 Ti\n0.345968 0.132336 0.017223 Ti\n0.691315 0.690124 0.691461 Zn\n0.310865 0.308741 0.306847 Zn\n0.988660 0.652719 0.866298 Zn\n0.132242 0.012194 0.346370 Zn\n0.701784 0.080059 0.539966 O\n0.545926 0.699989 0.077016 O\n0.085366 0.532692 0.694205 O\n0.307302 0.914719 0.463315 O\n0.460553 0.296709 0.920542 O\n0.921817 0.457687 0.299668 O\n0.931908 0.284193 0.760914 O\n0.762841 0.931594 0.286740 O\n0.284268 0.756093 0.933063 O\n0.067816 0.716687 0.237877 O\n0.245661 0.065839 0.715619 O\n0.711258 0.239179 0.068761 O\n0.058308 0.865027 0.758994 O\n0.763305 0.058955 0.846263 O\n0.840248 0.772928 0.064089 O\n0.937639 0.159550 0.227403 O\n0.243271 0.939936 0.134124 O\n0.155160 0.234147 0.939839 O\n0.775589 0.796963 0.787265 O\n0.218922 0.216320 0.204051 O\n0.627084 0.705913 0.367148 O\n0.364358 0.626066 0.707835 O\n0.703403 0.368653 0.628170 O\n0.374923 0.293792 0.632602 O\n0.630595 0.371935 0.296201 O\n0.293207 0.636570 0.371721 O\n0.001821 0.849901 0.499801 O\n0.486346 0.013995 0.859639 O\n0.857691 0.476109 0.017767 O\n0.980282 0.144645 0.520977 O\n0.513565 0.987955 0.139771 O\n0.147845 0.503308 0.996889 O\n0.863923 0.610530 0.512892 O\n0.517872 0.864525 0.608593 O\n0.613692 0.511302 0.864097 O\n0.136638 0.384159 0.485651 O\n0.486625 0.135098 0.389675 O\n0.393192 0.485741 0.135335 O\n",
"nsites": 60,
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"elements": [
"Ca",
"Ti",
"Zn",
"O"
],
"chemical_system": "Ca-O-Ti-Zn",
"density": 4.245100385535125,
"density_atomic": 0.08940537941449772,
"volume": 671.1005578515623,
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"formula_full": "Ca2 Ti16 Zn4 O38",
"formula_reduced": "CaTi8Zn2O19",
"formula_anonymous": "AB2C8D19",
"energy": -519.1938705800001,
"energy_per_atom": -8.653231176333334,
"energy_above_hull": null,
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"total_magnetization": 8.67e-05,
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"updated_at": "2021-11-28T01:35:01.034000Z",
"spacegroup": 1
},
{
"id": "mp-1192001",
"created_at": "2022-09-04T14:43:01.581033Z",
"structure_string": "Al2 H12 Br2 O8\n1.0\n0.023349 0.000000 -5.245890\n7.540046 0.000000 0.164909\n-3.781698 -6.785922 2.540491\nAl H Br O\n2 12 2 8\ndirect\n0.200681 0.950681 0.901362 Al\n0.799319 0.049319 0.098638 Al\n0.484911 0.315156 0.144205 H\n0.159295 0.829049 0.144205 H\n0.515089 0.684844 0.855795 H\n0.840705 0.170951 0.855795 H\n0.874698 0.598857 0.709138 H\n0.334439 0.110280 0.709138 H\n0.125302 0.401143 0.290862 H\n0.665561 0.889720 0.290862 H\n0.818366 0.689446 0.564732 H\n0.246366 0.875287 0.564732 H\n0.181634 0.310554 0.435268 H\n0.753634 0.124713 0.435268 H\n0.408774 0.658774 0.317549 Br\n0.591226 0.341226 0.682451 Br\n0.494324 0.172528 0.075305 O\n0.080981 0.902778 0.075305 O\n0.505676 0.827472 0.924695 O\n0.919019 0.097222 0.924695 O\n0.963333 0.690295 0.677301 O\n0.213968 0.987006 0.677301 O\n0.036667 0.309705 0.322699 O\n0.786032 0.012994 0.322699 O\n",
"nsites": 24,
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"elements": [
"Al",
"H",
"Br",
"O"
],
"chemical_system": "Al-Br-H-O",
"density": 2.18896172794215,
"density_atomic": 0.08940605418310833,
"volume": 268.43819715884933,
"volume_molar": 6.735719202713428,
"formula_full": "Al2 H12 Br2 O8",
"formula_reduced": "AlH6BrO4",
"formula_anonymous": "ABC4D6",
"energy": -130.80356346,
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"updated_at": "2021-11-28T01:35:57.500000Z",
"spacegroup": 15
},
{
"id": "mp-26001",
"created_at": "2022-09-04T14:45:25.007739Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n8.418667 0.000000 0.000000\n0.000000 8.568092 0.000000\n0.000000 0.000000 8.683397\nLi Ni P O\n4 4 12 36\ndirect\n0.151753 0.867169 0.384121 Li\n0.348247 0.132831 0.884121 Li\n0.651753 0.632831 0.615879 Li\n0.848247 0.367169 0.115879 Li\n0.130639 0.145475 0.156729 Ni\n0.369361 0.854525 0.656729 Ni\n0.630639 0.354525 0.843271 Ni\n0.869361 0.645475 0.343271 Ni\n0.969679 0.180065 0.817904 P\n0.816100 0.020531 0.309970 P\n0.796736 0.689783 0.941373 P\n0.703264 0.310217 0.441373 P\n0.030321 0.680065 0.682096 P\n0.183900 0.520531 0.190030 P\n0.203264 0.189783 0.558627 P\n0.296736 0.810217 0.058627 P\n0.316100 0.479469 0.690030 P\n0.469679 0.319935 0.182096 P\n0.530321 0.819935 0.317904 P\n0.683900 0.979469 0.809970 P\n0.959052 0.726805 0.846882 O\n0.911081 0.883904 0.367402 O\n0.896424 0.627744 0.579501 O\n0.883820 0.115734 0.179202 O\n0.040948 0.226805 0.653118 O\n0.088919 0.383904 0.132598 O\n0.103576 0.127744 0.920499 O\n0.116180 0.615734 0.320798 O\n0.134086 0.809707 0.621459 O\n0.140163 0.535599 0.736505 O\n0.159112 0.136670 0.400229 O\n0.188187 0.910204 0.155159 O\n0.223440 0.635991 0.047285 O\n0.276560 0.364009 0.547285 O\n0.311813 0.089796 0.655159 O\n0.340888 0.863330 0.900229 O\n0.359837 0.464401 0.236505 O\n0.365914 0.190293 0.121459 O\n0.383820 0.384266 0.820798 O\n0.396424 0.872256 0.420499 O\n0.411081 0.616096 0.632598 O\n0.459052 0.773195 0.153118 O\n0.540948 0.273195 0.346882 O\n0.588919 0.116096 0.867402 O\n0.603576 0.372256 0.079501 O\n0.616180 0.884266 0.679202 O\n0.634086 0.690293 0.378541 O\n0.640163 0.964401 0.263495 O\n0.659112 0.363330 0.599771 O\n0.688187 0.589796 0.844841 O\n0.723440 0.864009 0.952715 O\n0.776560 0.135991 0.452715 O\n0.811813 0.410204 0.344841 O\n0.840888 0.636670 0.099771 O\n0.859837 0.035599 0.763495 O\n0.865914 0.309707 0.878541 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.208407677989001,
"density_atomic": 0.08940687539984098,
"volume": 626.3500401905288,
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"formula_full": "Li4 Ni4 P12 O36",
"formula_reduced": "LiNi(PO3)3",
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"updated_at": "2021-11-28T01:37:08.456000Z",
"spacegroup": 19
},
{
"id": "mp-1196372",
"created_at": "2022-09-04T14:41:29.396878Z",
"structure_string": "Tl4 Co2 H24 S4 O28\n1.0\n12.508310 0.000000 0.000000\n0.000000 6.229518 0.000000\n0.000000 2.533904 8.899495\nTl Co H S O\n4 2 24 4 28\ndirect\n0.146141 0.650258 0.628658 Tl\n0.646141 0.349742 0.871342 Tl\n0.853859 0.349742 0.371342 Tl\n0.353859 0.650258 0.128658 Tl\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.406345 0.684167 0.710453 H\n0.906345 0.315833 0.789547 H\n0.593655 0.315833 0.289547 H\n0.093655 0.684167 0.210453 H\n0.372978 0.918542 0.741190 H\n0.872978 0.081458 0.758810 H\n0.627022 0.081458 0.258810 H\n0.127022 0.918542 0.241190 H\n0.403200 0.062693 0.230878 H\n0.903200 0.937307 0.269122 H\n0.596800 0.937307 0.769122 H\n0.096800 0.062693 0.730878 H\n0.313483 0.999987 0.357808 H\n0.813483 0.000013 0.142192 H\n0.686517 0.000013 0.642192 H\n0.186517 0.999987 0.857808 H\n0.557599 0.663856 0.406555 H\n0.057599 0.336144 0.093445 H\n0.442401 0.336144 0.593445 H\n0.942401 0.663856 0.906555 H\n0.641581 0.679117 0.531382 H\n0.141581 0.320883 0.968618 H\n0.358419 0.320883 0.468618 H\n0.858419 0.679117 0.031382 H\n0.362024 0.264205 0.905831 S\n0.862024 0.735795 0.594169 S\n0.637976 0.735795 0.094169 S\n0.137976 0.264205 0.405831 S\n0.267944 0.406178 0.918802 O\n0.767944 0.593822 0.581198 O\n0.732056 0.593822 0.081198 O\n0.232056 0.406178 0.418802 O\n0.427616 0.216001 0.044860 O\n0.927616 0.783999 0.455140 O\n0.572384 0.783999 0.955140 O\n0.072384 0.216001 0.544860 O\n0.429400 0.389272 0.775480 O\n0.929400 0.610728 0.724520 O\n0.570600 0.610728 0.224520 O\n0.070600 0.389272 0.275480 O\n0.323198 0.050119 0.878064 O\n0.823198 0.949881 0.621936 O\n0.676802 0.949881 0.121936 O\n0.176802 0.050119 0.378064 O\n0.388418 0.843068 0.661976 O\n0.888418 0.156932 0.838024 O\n0.611582 0.156932 0.338024 O\n0.111582 0.843068 0.161976 O\n0.387965 0.965582 0.333347 O\n0.887965 0.034418 0.166653 O\n0.612035 0.034418 0.666653 O\n0.112035 0.965582 0.833347 O\n0.564405 0.702332 0.503217 O\n0.064405 0.297668 0.996783 O\n0.435595 0.297668 0.496783 O\n0.935595 0.702332 0.003217 O\n",
"nsites": 62,
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"H",
"S",
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],
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"formula_full": "Tl4 Co2 H24 S4 O28",
"formula_reduced": "Tl2CoH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -349.74858933,
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"updated_at": "2021-11-28T01:35:24.645000Z",
"spacegroup": 14
},
{
"id": "mp-765686",
"created_at": "2022-09-04T14:47:37.740522Z",
"structure_string": "Li4 Co8 O2 F16\n1.0\n2.583887 4.588138 0.000000\n-2.583887 4.588138 0.000000\n0.000000 0.212964 14.151631\nLi Co O F\n4 8 2 16\ndirect\n0.005011 0.996592 0.847956 Li\n0.990685 0.022450 0.642966 Li\n0.996592 0.005011 0.347956 Li\n0.022450 0.990685 0.142966 Li\n0.687416 0.654074 0.681133 Co\n0.651094 0.673430 0.985191 Co\n0.654074 0.687416 0.181133 Co\n0.673430 0.651094 0.485191 Co\n0.335621 0.329184 0.814433 Co\n0.329184 0.335621 0.314433 Co\n0.346646 0.302523 0.026813 Co\n0.302523 0.346646 0.526813 Co\n0.381493 0.951246 0.081515 O\n0.951246 0.381493 0.581515 O\n0.308167 0.694495 0.252547 F\n0.339891 0.681381 0.582443 F\n0.694495 0.308167 0.752547 F\n0.681381 0.339891 0.082443 F\n0.989600 0.325689 0.251890 F\n0.021060 0.337910 0.916244 F\n0.660618 0.989716 0.585510 F\n0.325689 0.989600 0.751890 F\n0.337910 0.021060 0.416244 F\n0.989716 0.660618 0.085510 F\n0.005441 0.693355 0.752712 F\n0.021804 0.647939 0.411659 F\n0.332394 0.623877 0.916993 F\n0.647939 0.021804 0.911659 F\n0.693355 0.005441 0.252712 F\n0.623877 0.332394 0.416993 F\n",
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"volume": 335.54168450778167,
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"formula_full": "Li4 Co8 O2 F16",
"formula_reduced": "Li2Co4OF8",
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"spacegroup": 9
},
{
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{
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{
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{
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{
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]
}