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{
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"results": [
{
"id": "mp-755916",
"created_at": "2022-09-04T14:42:25.095297Z",
"structure_string": "Li2 Mn2 P6 O18\n1.0\n6.664179 0.000000 0.000000\n0.847192 6.801326 0.000000\n1.007557 0.572749 7.297845\nLi Mn P O\n2 2 6 18\ndirect\n0.460129 0.839115 0.822494 Li\n0.539871 0.160885 0.177506 Li\n0.958917 0.780500 0.870099 Mn\n0.041083 0.219500 0.129901 Mn\n0.791998 0.846300 0.452921 P\n0.147389 0.701415 0.222492 P\n0.605140 0.614730 0.210053 P\n0.394860 0.385270 0.789947 P\n0.852611 0.298585 0.777508 P\n0.208002 0.153700 0.547079 P\n0.243923 0.971156 0.671306 O\n0.745567 0.850002 0.658538 O\n0.141053 0.879721 0.083693 O\n0.649936 0.765663 0.051359 O\n0.030776 0.759954 0.419119 O\n0.679564 0.670802 0.395857 O\n0.365035 0.641687 0.283244 O\n0.332514 0.599508 0.812570 O\n0.942265 0.469821 0.835042 O\n0.057735 0.530179 0.164958 O\n0.667486 0.400492 0.187430 O\n0.634965 0.358313 0.716756 O\n0.320436 0.329198 0.604143 O\n0.969224 0.240046 0.580881 O\n0.350064 0.234337 0.948641 O\n0.858947 0.120279 0.916307 O\n0.254433 0.149998 0.341462 O\n0.756077 0.028844 0.328694 O\n",
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"P",
"O"
],
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"density_atomic": 0.0846492570357034,
"volume": 330.77667755772677,
"volume_molar": 7.114227544206299,
"formula_full": "Li2 Mn2 P6 O18",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.17045551,
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"updated_at": "2021-11-28T01:35:47.190000Z",
"spacegroup": 2
},
{
"id": "mp-1217478",
"created_at": "2022-09-04T14:42:25.106017Z",
"structure_string": "Tb1 Si2 Ru1 Rh1\n1.0\n-2.063547 2.063547 4.901829\n2.063547 -2.063547 4.901829\n2.063547 2.063547 -4.901829\nTb Si Ru Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.626945 0.626945 0.000000 Si\n0.373055 0.373055 0.000000 Si\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Tb",
"Si",
"Ru",
"Rh"
],
"chemical_system": "Rh-Ru-Si-Tb",
"density": 8.334714129657693,
"density_atomic": 0.05988569943376664,
"volume": 83.49238711873076,
"volume_molar": 10.05605815234815,
"formula_full": "Tb1 Si2 Ru1 Rh1",
"formula_reduced": "TbSi2RuRh",
"formula_anonymous": "ABCD2",
"energy": -37.16981778,
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"band_gap": 0.0,
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"total_magnetization": 9.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.212000Z",
"spacegroup": 119
},
{
"id": "mp-1186679",
"created_at": "2022-09-04T14:42:25.106928Z",
"structure_string": "Pm1 Zn1 Rh2\n1.0\n0.000000 3.284227 3.284227\n3.284227 0.000000 3.284227\n3.284227 3.284227 0.000000\nPm Zn Rh\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Rh\n0.500001 0.500001 0.500001 Rh\n",
"nsites": 4,
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"elements": [
"Pm",
"Zn",
"Rh"
],
"chemical_system": "Pm-Rh-Zn",
"density": 9.75534302979837,
"density_atomic": 0.0564586506249894,
"volume": 70.8483103248228,
"volume_molar": 10.666462434606107,
"formula_full": "Pm1 Zn1 Rh2",
"formula_reduced": "PmZnRh2",
"formula_anonymous": "ABC2",
"energy": -22.82742427,
"energy_per_atom": -5.7068560675,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -22.82742427,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.092000Z",
"spacegroup": 225
},
{
"id": "mp-1221362",
"created_at": "2022-09-04T14:42:25.110770Z",
"structure_string": "Na12 Fe8 P8 O40 F4\n1.0\n9.179993 0.000000 0.000000\n0.000000 9.185219 0.000000\n0.000000 0.000000 10.533111\nNa Fe P O F\n12 8 8 40 4\ndirect\n0.522289 0.230762 0.000000 Na\n0.477711 0.769238 0.000000 Na\n0.022289 0.269238 0.500000 Na\n0.977711 0.730762 0.500000 Na\n0.240349 0.514461 0.000000 Na\n0.759651 0.485539 0.000000 Na\n0.259651 0.014461 0.500000 Na\n0.740349 0.985539 0.500000 Na\n0.941721 0.184679 0.000000 Na\n0.058279 0.815321 0.000000 Na\n0.441721 0.315321 0.500000 Na\n0.558279 0.684679 0.500000 Na\n0.747618 0.256478 0.693139 Fe\n0.252382 0.743522 0.693139 Fe\n0.247618 0.243522 0.193139 Fe\n0.752382 0.756478 0.193139 Fe\n0.252382 0.743522 0.306861 Fe\n0.747618 0.256478 0.306861 Fe\n0.752382 0.756478 0.806861 Fe\n0.247618 0.243522 0.806861 Fe\n0.500000 0.500000 0.757746 P\n0.000000 0.000000 0.257746 P\n0.500000 0.500000 0.242254 P\n0.000000 0.000000 0.742254 P\n0.500000 0.000000 0.748074 P\n0.000000 0.500000 0.248074 P\n0.500000 0.000000 0.251926 P\n0.000000 0.500000 0.751926 P\n0.746356 0.260953 0.857475 O\n0.253644 0.739047 0.857475 O\n0.246356 0.239047 0.357475 O\n0.753644 0.760953 0.357475 O\n0.253644 0.739047 0.142525 O\n0.746356 0.260953 0.142525 O\n0.753644 0.760953 0.642525 O\n0.246356 0.239047 0.642525 O\n0.596583 0.094374 0.659863 O\n0.403417 0.905626 0.659863 O\n0.096583 0.405626 0.159863 O\n0.903417 0.594374 0.159863 O\n0.403417 0.905626 0.340137 O\n0.596583 0.094374 0.340137 O\n0.903417 0.594374 0.840137 O\n0.096583 0.405626 0.840137 O\n0.092247 0.597560 0.662759 O\n0.907753 0.402440 0.662759 O\n0.407753 0.097560 0.162759 O\n0.592247 0.902440 0.162759 O\n0.907753 0.402440 0.337241 O\n0.092247 0.597560 0.337241 O\n0.592247 0.902440 0.837241 O\n0.407753 0.097560 0.837241 O\n0.592225 0.405876 0.665058 O\n0.407775 0.594124 0.665058 O\n0.092225 0.094124 0.165058 O\n0.907775 0.905876 0.165058 O\n0.407775 0.594124 0.334942 O\n0.592225 0.405876 0.334942 O\n0.907775 0.905876 0.834942 O\n0.092225 0.094124 0.834942 O\n0.903995 0.095507 0.655254 O\n0.096005 0.904493 0.655254 O\n0.403995 0.404493 0.155254 O\n0.596005 0.595507 0.155254 O\n0.096005 0.904493 0.344746 O\n0.903995 0.095507 0.344746 O\n0.596005 0.595507 0.844746 O\n0.403995 0.404493 0.844746 O\n0.746906 0.251200 0.500000 F\n0.253094 0.748800 0.500000 F\n0.246906 0.248800 0.000000 F\n0.753094 0.751200 0.000000 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 3.1529739062320066,
"density_atomic": 0.08106697543047857,
"volume": 888.1545119657976,
"volume_molar": 7.4285992884543575,
"formula_full": "Na12 Fe8 P8 O40 F4",
"formula_reduced": "Na3Fe2P2O10F",
"formula_anonymous": "AB2C2D3E10",
"energy": -491.69875041,
"energy_per_atom": -6.82914931125,
"energy_above_hull": null,
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"energy_uncorrected": -444.32275041,
"band_gap": 0.0,
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"total_magnetization": 32.000052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.656000Z",
"spacegroup": 58
},
{
"id": "mp-999540",
"created_at": "2022-09-04T14:42:25.348682Z",
"structure_string": "Mn2 Se2\n1.0\n2.102293 -3.641278 0.000000\n2.102293 3.641278 0.000000\n0.000000 0.000000 6.839229\nMn Se\n2 2\ndirect\n0.666667 0.333333 0.499884 Mn\n0.333333 0.666667 0.999884 Mn\n0.666667 0.333333 0.876116 Se\n0.333333 0.666667 0.376116 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"Se"
],
"chemical_system": "Mn-Se",
"density": 4.24687136316545,
"density_atomic": 0.03820109120702051,
"volume": 104.7090508049385,
"volume_molar": 15.764316069833274,
"formula_full": "Mn2 Se2",
"formula_reduced": "MnSe",
"formula_anonymous": "AB",
"energy": -27.68891784,
"energy_per_atom": -6.92222946,
"energy_above_hull": null,
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"energy_uncorrected": -26.74491784,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:44.152000Z",
"spacegroup": 186
},
{
"id": "mp-1304492",
"created_at": "2022-09-04T14:42:25.077368Z",
"structure_string": "Li12 Ti12 V4 O32\n1.0\n-1.676266 5.676785 -0.000253\n8.825795 2.605355 5.060150\n5.247236 4.635274 -7.565539\nLi Ti V O\n12 12 4 32\ndirect\n0.748977 0.251502 0.999228 Li\n0.251656 0.749015 0.000245 Li\n0.501004 0.498483 0.500777 Li\n0.998358 0.000996 0.499778 Li\n0.998205 0.498504 0.500781 Li\n0.501833 0.001007 0.499773 Li\n0.748131 0.749002 0.000254 Li\n0.251813 0.251480 0.999223 Li\n0.125006 0.875048 0.750000 Li\n0.624993 0.374965 0.750000 Li\n0.874238 0.125530 0.251575 Li\n0.375773 0.624455 0.248421 Li\n0.379090 0.127407 0.747310 Ti\n0.870843 0.622734 0.752418 Ti\n0.125013 0.374902 0.250163 Ti\n0.625054 0.874937 0.250103 Ti\n0.124887 0.874942 0.250088 Ti\n0.624857 0.374922 0.250136 Ti\n0.873463 0.127323 0.747375 Ti\n0.376803 0.622794 0.752395 Ti\n0.248625 0.248025 0.502510 Ti\n0.747798 0.750047 0.504145 Ti\n0.001311 0.501936 0.997687 Ti\n0.502286 0.000008 0.995650 Ti\n0.749001 0.249103 0.501947 V\n0.500993 0.500894 0.998049 V\n0.249798 0.750017 0.500301 V\n0.000195 0.000001 0.999703 V\n0.435841 0.818978 0.128262 O\n0.935850 0.320505 0.128357 O\n0.187040 0.069305 0.626032 O\n0.686036 0.567528 0.628124 O\n0.314178 0.429620 0.371598 O\n0.814188 0.931221 0.371678 O\n0.062904 0.680466 0.874019 O\n0.563930 0.182388 0.871971 O\n0.809577 0.949889 0.880595 O\n0.303307 0.448429 0.877421 O\n0.555000 0.201481 0.376836 O\n0.059092 0.701558 0.379531 O\n0.310054 0.949993 0.880587 O\n0.819333 0.448518 0.877387 O\n0.068031 0.201434 0.376850 O\n0.561358 0.701501 0.379576 O\n0.184671 0.576596 0.630734 O\n0.683044 0.069267 0.633871 O\n0.934269 0.824800 0.131449 O\n0.433128 0.322779 0.133681 O\n0.440317 0.800128 0.619471 O\n0.946533 0.301730 0.622581 O\n0.191071 0.048345 0.120430 O\n0.695142 0.548435 0.123102 O\n0.940016 0.800015 0.619492 O\n0.430855 0.301674 0.622624 O\n0.688487 0.048381 0.120378 O\n0.181854 0.548472 0.123070 O\n0.065349 0.173436 0.869222 O\n0.566974 0.680763 0.866076 O\n0.816842 0.427233 0.366375 O\n0.315719 0.925151 0.368588 O\n",
"nsites": 60,
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"elements": [
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"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7876491571939823,
"density_atomic": 0.09964633277192218,
"volume": 602.1295348352899,
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"formula_full": "Li12 Ti12 V4 O32",
"formula_reduced": "Li3Ti3VO8",
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"energy": -487.44438672,
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"updated_at": "2021-11-28T01:35:45.166000Z",
"spacegroup": 12
},
{
"id": "mp-1204319",
"created_at": "2022-09-04T14:42:25.092919Z",
"structure_string": "H44 Pt4 C12 S2 O12\n1.0\n0.000000 -7.396204 0.000000\n-9.243311 0.000000 1.858752\n0.077964 0.000000 -10.912475\nH Pt C S O\n44 4 12 2 12\ndirect\n0.242504 0.831055 0.198617 H\n0.742504 0.168945 0.801383 H\n0.264585 0.919029 0.359429 H\n0.764585 0.080971 0.640571 H\n0.421773 0.778823 0.292843 H\n0.921773 0.221177 0.707157 H\n0.267851 0.200125 0.333333 H\n0.767851 0.799875 0.666667 H\n0.494268 0.264968 0.368292 H\n0.994268 0.735032 0.631708 H\n0.401543 0.131945 0.446071 H\n0.901543 0.868055 0.553929 H\n0.796246 0.062830 0.342789 H\n0.296246 0.937170 0.657211 H\n0.764241 0.872943 0.279764 H\n0.264241 0.127057 0.720236 H\n0.646893 0.958231 0.419544 H\n0.146893 0.041769 0.580456 H\n0.526279 0.369506 0.807023 H\n0.026279 0.630494 0.192977 H\n0.673851 0.485955 0.739176 H\n0.173851 0.514045 0.260824 H\n0.506732 0.375383 0.645079 H\n0.006732 0.624617 0.354921 H\n0.029192 0.529119 0.749689 H\n0.529192 0.470881 0.250311 H\n0.153262 0.388277 0.800434 H\n0.653262 0.611723 0.199566 H\n0.169052 0.408569 0.640952 H\n0.669052 0.591431 0.359048 H\n0.509876 0.689031 0.600714 H\n0.009876 0.310969 0.399286 H\n0.268620 0.709335 0.596374 H\n0.768621 0.290665 0.403626 H\n0.368628 0.535307 0.543363 H\n0.868628 0.464693 0.456637 H\n0.553166 0.230441 0.094145 H\n0.053166 0.769559 0.905855 H\n0.722847 0.120638 0.057846 H\n0.222847 0.879362 0.942154 H\n0.333904 0.460311 0.000885 H\n0.833904 0.539689 0.999115 H\n0.267372 0.621066 0.044616 H\n0.767372 0.378934 0.955384 H\n0.498563 0.015137 0.214681 Pt\n0.998563 0.984863 0.785319 Pt\n0.363433 0.606560 0.790316 Pt\n0.863433 0.393440 0.209684 Pt\n0.338990 0.868813 0.274813 C\n0.838990 0.131187 0.725187 C\n0.404558 0.170468 0.357737 C\n0.904558 0.829532 0.642263 C\n0.699107 0.973076 0.328990 C\n0.199107 0.026924 0.671010 C\n0.537635 0.439461 0.738288 C\n0.037635 0.560539 0.261712 C\n0.155571 0.466415 0.738476 C\n0.655571 0.533585 0.261524 C\n0.379368 0.637818 0.611909 C\n0.879368 0.362182 0.388091 C\n0.705147 0.818491 0.947925 S\n0.205147 0.181509 0.052075 S\n0.665311 0.190259 0.128445 O\n0.165311 0.809741 0.871555 O\n0.602143 0.832881 0.066186 O\n0.102143 0.167119 0.933814 O\n0.787250 0.962854 0.938440 O\n0.287250 0.037146 0.061560 O\n0.855453 0.711204 0.947353 O\n0.355453 0.288796 0.052647 O\n0.584791 0.771803 0.837811 O\n0.084791 0.228197 0.162189 O\n0.351894 0.561205 0.988583 O\n0.851894 0.438795 0.011417 O\n",
"nsites": 74,
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"elements": [
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],
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"density": 2.7304069673111675,
"density_atomic": 0.09933365341170822,
"volume": 744.9640424810732,
"volume_molar": 6.06253827697249,
"formula_full": "H44 Pt4 C12 S2 O12",
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"energy": -389.68154896,
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},
{
"id": "mp-1190516",
"created_at": "2022-09-04T14:42:25.100770Z",
"structure_string": "Cs2 Sm4 Ag6 Te10\n1.0\n2.355011 -8.214456 0.000000\n2.355011 8.214456 0.000000\n0.000000 0.000000 18.842236\nCs Sm Ag Te\n2 4 6 10\ndirect\n0.559368 0.440632 0.250000 Cs\n0.440632 0.559368 0.750000 Cs\n0.691427 0.308573 0.906607 Sm\n0.308573 0.691427 0.093393 Sm\n0.691427 0.308573 0.593393 Sm\n0.308573 0.691427 0.406607 Sm\n0.841697 0.158303 0.250000 Ag\n0.158303 0.841697 0.750000 Ag\n0.084500 0.915500 0.467099 Ag\n0.915500 0.084500 0.532901 Ag\n0.084500 0.915500 0.032901 Ag\n0.915500 0.084500 0.967099 Ag\n0.063501 0.936499 0.881421 Te\n0.936499 0.063501 0.118579 Te\n0.063501 0.936499 0.618579 Te\n0.936499 0.063501 0.381421 Te\n0.678225 0.321775 0.427776 Te\n0.321775 0.678225 0.572224 Te\n0.678225 0.321775 0.072224 Te\n0.321775 0.678225 0.927776 Te\n0.245970 0.754030 0.250000 Te\n0.754030 0.245970 0.750000 Te\n",
"nsites": 22,
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"elements": [
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],
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