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{
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"results": [
{
"id": "mp-765294",
"created_at": "2022-09-04T14:45:04.447550Z",
"structure_string": "Sr2 P4 H8 O12\n1.0\n5.877508 0.000000 0.000000\n-2.046217 6.952706 0.000000\n-2.035200 -1.798829 7.789191\nSr P H O\n2 4 8 12\ndirect\n0.337366 0.713864 0.543122 Sr\n0.662634 0.286136 0.456878 Sr\n0.048374 0.268695 0.171873 P\n0.324526 0.242274 0.719319 P\n0.675474 0.757726 0.280681 P\n0.951626 0.731305 0.828127 P\n0.055652 0.940834 0.292163 H\n0.229620 0.955817 0.053777 H\n0.156666 0.393555 0.075460 H\n0.409209 0.281866 0.900092 H\n0.590791 0.718134 0.099908 H\n0.843334 0.606445 0.924540 H\n0.770380 0.044183 0.946223 H\n0.944348 0.059166 0.707837 H\n0.222845 0.855368 0.954729 O\n0.027082 0.185164 0.675405 O\n0.011337 0.389692 0.322483 O\n0.421567 0.427896 0.657307 O\n0.202565 0.132620 0.216458 O\n0.598916 0.926295 0.354086 O\n0.401084 0.073705 0.645914 O\n0.797435 0.867380 0.783542 O\n0.578433 0.572104 0.342693 O\n0.988663 0.610308 0.677517 O\n0.972918 0.814836 0.324595 O\n0.777155 0.144632 0.045271 O\n",
"nsites": 26,
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"H",
"O"
],
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"formula_full": "Sr2 P4 H8 O12",
"formula_reduced": "SrP2(H2O3)2",
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"spacegroup": 2
},
{
"id": "mp-1180861",
"created_at": "2022-09-04T14:43:11.545063Z",
"structure_string": "K2 Pd1\n1.0\n5.667087 0.000000 0.000000\n0.000000 5.667087 0.000000\n0.000000 0.000000 3.665316\nK Pd\n2 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n",
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"elements": [
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],
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"density": 2.6042859233366604,
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"volume": 117.71483073183113,
"volume_molar": 23.629842673555363,
"formula_full": "K2 Pd1",
"formula_reduced": "K2Pd",
"formula_anonymous": "AB2",
"energy": -7.004870630000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.863000Z",
"spacegroup": 123
},
{
"id": "mp-765567",
"created_at": "2022-09-04T14:41:49.408330Z",
"structure_string": "Li8 P10 H2 O30\n1.0\n6.723454 0.000000 0.000000\n0.589106 7.324242 0.000000\n1.347810 3.335936 10.969477\nLi P H O\n8 10 2 30\ndirect\n0.313445 0.311214 0.736318 Li\n0.424854 0.396538 0.176121 Li\n0.279064 0.287565 0.988083 Li\n0.385248 0.361244 0.444879 Li\n0.614752 0.638756 0.555121 Li\n0.720936 0.712435 0.011917 Li\n0.575146 0.603462 0.823879 Li\n0.686555 0.688786 0.263682 Li\n0.072490 0.656220 0.830162 P\n0.200640 0.759587 0.227184 P\n0.143951 0.721421 0.562963 P\n0.390445 0.975056 0.359291 P\n0.290914 0.875838 0.951848 P\n0.709086 0.124162 0.048152 P\n0.609555 0.024944 0.640709 P\n0.856049 0.278579 0.437037 P\n0.799360 0.240413 0.772816 P\n0.927510 0.343780 0.169838 P\n0.042067 0.296949 0.576935 H\n0.957933 0.703051 0.423065 H\n0.005396 0.283675 0.706592 O\n0.056444 0.309811 0.482635 O\n0.137783 0.394461 0.120128 O\n0.168249 0.836489 0.085790 O\n0.074571 0.772234 0.685368 O\n0.119570 0.830593 0.878561 O\n0.218378 0.920864 0.475722 O\n0.271135 0.951515 0.250513 O\n0.239995 0.504777 0.843909 O\n0.304507 0.565402 0.571551 O\n0.366175 0.606669 0.254376 O\n0.421004 0.183239 0.333147 O\n0.320364 0.085788 0.903810 O\n0.537427 0.268323 0.046883 O\n0.436242 0.168037 0.616220 O\n0.563758 0.831963 0.383780 O\n0.462573 0.731677 0.953117 O\n0.679636 0.914212 0.096190 O\n0.578996 0.816761 0.666853 O\n0.633825 0.393331 0.745624 O\n0.695493 0.434598 0.428449 O\n0.760005 0.495223 0.156091 O\n0.728865 0.048485 0.749487 O\n0.781622 0.079136 0.524278 O\n0.880430 0.169407 0.121439 O\n0.925429 0.227766 0.314632 O\n0.831751 0.163511 0.914210 O\n0.862217 0.605539 0.879872 O\n0.943556 0.690189 0.517365 O\n0.994604 0.716325 0.293408 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P",
"density": 2.6045131216424573,
"density_atomic": 0.09256119634103317,
"volume": 540.18316504661,
"volume_molar": 6.506118112185995,
"formula_full": "Li8 P10 H2 O30",
"formula_reduced": "Li4P5HO15",
"formula_anonymous": "AB4C5D15",
"energy": -354.07101911,
"energy_per_atom": -7.0814203822,
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"energy_uncorrected": -333.46101911,
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"updated_at": "2021-11-28T01:35:29.404000Z",
"spacegroup": 2
},
{
"id": "mp-1211983",
"created_at": "2022-09-04T14:46:18.018619Z",
"structure_string": "K8 Mo4 H4 O8 F16\n1.0\n6.296494 0.000000 0.000000\n0.000000 6.291748 0.000000\n0.000000 1.644002 18.226574\nK Mo H O F\n8 4 4 8 16\ndirect\n0.649005 0.247696 0.250574 K\n0.350995 0.752304 0.749426 K\n0.149005 0.752304 0.249426 K\n0.850995 0.247696 0.750574 K\n0.668270 0.698616 0.396836 K\n0.331730 0.301384 0.603164 K\n0.168270 0.301384 0.103164 K\n0.831730 0.698616 0.896836 K\n0.655107 0.796677 0.130173 Mo\n0.344893 0.203323 0.869827 Mo\n0.155107 0.203323 0.369827 Mo\n0.844893 0.796677 0.630173 Mo\n0.180765 0.720284 0.008911 H\n0.819235 0.279716 0.991089 H\n0.680765 0.279716 0.491089 H\n0.319235 0.720284 0.508911 H\n0.676735 0.769162 0.036668 O\n0.323265 0.230838 0.963332 O\n0.176735 0.230838 0.463332 O\n0.823265 0.769162 0.536668 O\n0.469505 0.002210 0.134696 O\n0.530495 0.997790 0.865304 O\n0.969505 0.997790 0.365304 O\n0.030495 0.002210 0.634696 O\n0.907000 0.981820 0.134986 F\n0.093000 0.018180 0.865014 F\n0.407000 0.018180 0.365014 F\n0.593000 0.981820 0.634986 F\n0.870594 0.549770 0.155144 F\n0.129406 0.450230 0.844856 F\n0.370594 0.450230 0.344856 F\n0.629406 0.549770 0.655144 F\n0.683022 0.784091 0.245112 F\n0.316978 0.215909 0.754888 F\n0.183022 0.215909 0.254888 F\n0.816978 0.784091 0.745112 F\n0.942937 0.432671 0.346528 F\n0.057063 0.567329 0.653472 F\n0.442937 0.567329 0.153472 F\n0.557063 0.432671 0.846528 F\n",
"nsites": 40,
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"elements": [
"K",
"Mo",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Mo-O",
"density": 2.60453672654353,
"density_atomic": 0.0553968199210454,
"volume": 722.0631086226647,
"volume_molar": 10.870914194322141,
"formula_full": "K8 Mo4 H4 O8 F16",
"formula_reduced": "K2MoH(OF2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -224.51365345,
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"updated_at": "2021-11-28T01:37:28.512000Z",
"spacegroup": 14
},
{
"id": "mp-779262",
"created_at": "2022-09-04T14:43:01.771408Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.411918 0.021223 0.024901\n0.425758 5.125246 -0.002821\n0.038603 -0.010969 12.884041\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.108451 0.770089 0.126282 Li\n0.281921 0.244656 0.727062 Li\n0.890219 0.230449 0.378066 Li\n0.890611 0.224920 0.876153 Li\n0.331721 0.805112 0.376299 Fe\n0.336796 0.801837 0.878864 Fe\n0.665757 0.196168 0.125686 Fe\n0.665539 0.200316 0.624663 Fe\n0.422255 0.726276 0.126316 P\n0.423426 0.732673 0.626226 P\n0.575129 0.276935 0.373371 P\n0.579313 0.276126 0.875022 P\n0.045684 0.703681 0.869370 C\n0.042787 0.707015 0.377224 C\n0.957471 0.292863 0.123988 C\n0.957020 0.286226 0.628623 C\n0.073706 0.949401 0.375722 O\n0.074592 0.947869 0.875046 O\n0.093048 0.378513 0.123842 O\n0.099753 0.334019 0.638207 O\n0.174363 0.537989 0.863965 O\n0.167836 0.538490 0.377646 O\n0.321438 0.793200 0.529773 O\n0.311958 0.795580 0.031680 O\n0.307459 0.795223 0.218679 O\n0.318781 0.833807 0.720044 O\n0.423410 0.130259 0.372521 O\n0.421698 0.140007 0.868375 O\n0.477095 0.431477 0.125557 O\n0.465865 0.431133 0.638967 O\n0.520479 0.571534 0.369543 O\n0.526745 0.572242 0.876730 O\n0.574485 0.871906 0.126653 O\n0.580833 0.867002 0.623086 O\n0.691122 0.204514 0.281512 O\n0.682411 0.218664 0.469322 O\n0.691784 0.208602 0.781693 O\n0.685438 0.196101 0.969168 O\n0.831088 0.459483 0.123503 O\n0.839856 0.467175 0.623835 O\n0.906611 0.624079 0.375948 O\n0.910863 0.617944 0.872097 O\n0.928158 0.049695 0.124428 O\n0.909211 0.053232 0.623250 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.6045519324280457,
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"volume": 555.3498564359164,
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"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
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},
{
"id": "mp-643026",
"created_at": "2022-09-04T14:47:24.604343Z",
"structure_string": "Sr2 H8 Cl4 O4\n1.0\n3.231709 5.924852 0.000000\n-3.231709 5.924852 0.000000\n0.000000 1.796617 6.478096\nSr H Cl O\n2 8 4 4\ndirect\n0.256814 0.743186 0.750000 Sr\n0.743186 0.256814 0.250000 Sr\n0.574199 0.183504 0.880132 H\n0.816496 0.425801 0.619868 H\n0.425801 0.816496 0.119868 H\n0.183504 0.574199 0.380132 H\n0.351164 0.268829 0.049632 H\n0.731171 0.648836 0.450368 H\n0.648836 0.731171 0.950368 H\n0.268829 0.351164 0.549632 H\n0.947721 0.760209 0.153344 Cl\n0.239791 0.052279 0.346656 Cl\n0.052279 0.239791 0.846656 Cl\n0.760209 0.947721 0.653344 Cl\n0.472271 0.309126 0.973689 O\n0.690874 0.527729 0.526311 O\n0.527729 0.690874 0.026311 O\n0.309126 0.472271 0.473689 O\n",
"nsites": 18,
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],
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"density": 2.604580846899423,
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"volume": 248.07735872579914,
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"formula_full": "Sr2 H8 Cl4 O4",
"formula_reduced": "SrH4(ClO)2",
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"energy": -90.26354112,
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},
{
"id": "mp-1238309",
"created_at": "2022-09-04T14:39:36.496330Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n8.444453 0.000000 0.000000\n0.000000 5.852431 0.000000\n0.000000 0.097999 8.255052\nCa Si B H O\n4 4 4 4 20\ndirect\n0.204823 0.106866 0.681171 Ca\n0.704823 0.893134 0.818829 Ca\n0.795177 0.893134 0.318829 Ca\n0.295177 0.106866 0.181171 Ca\n0.544870 0.439299 0.851684 Si\n0.044870 0.560701 0.648316 Si\n0.455130 0.560701 0.148316 Si\n0.955130 0.439299 0.351684 Si\n0.631857 0.327928 0.385354 B\n0.131857 0.672072 0.114646 B\n0.368143 0.672072 0.614646 B\n0.868143 0.327928 0.885354 B\n0.452205 0.821470 0.366925 H\n0.952205 0.178530 0.133075 H\n0.547795 0.178530 0.633075 H\n0.047795 0.821470 0.866925 H\n0.977758 0.689997 0.475591 O\n0.477758 0.310003 0.024409 O\n0.022242 0.310003 0.524409 O\n0.522242 0.689997 0.975591 O\n0.657464 0.140192 0.478311 O\n0.157464 0.859808 0.021689 O\n0.342536 0.859808 0.521689 O\n0.842536 0.140192 0.978311 O\n0.744074 0.473312 0.838914 O\n0.244074 0.526688 0.661086 O\n0.255926 0.526688 0.161086 O\n0.755926 0.473312 0.338914 O\n0.513902 0.616240 0.682677 O\n0.013902 0.383760 0.817323 O\n0.486098 0.383760 0.317323 O\n0.986098 0.616240 0.182677 O\n0.493941 0.815526 0.251102 O\n0.993941 0.184474 0.248898 O\n0.506059 0.184474 0.748898 O\n0.006059 0.815526 0.751102 O\n",
"nsites": 36,
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"elements": [
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"B",
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],
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"volume": 407.9694455134137,
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"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
"energy": -268.88896359,
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},
{
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}