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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=1724",
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"results": [
{
"id": "mp-1290870",
"created_at": "2022-09-04T14:39:35.307114Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n-2.827992 4.114549 -0.119279\n0.428233 -0.016348 12.608172\n2.701861 4.035388 0.064685\nLi Mn P O\n6 2 4 16\ndirect\n0.999442 0.000098 0.000592 Li\n0.999232 0.500110 0.000832 Li\n0.314808 0.111914 0.335557 Li\n0.316672 0.612007 0.334151 Li\n0.682798 0.387913 0.666195 Li\n0.684659 0.887981 0.664665 Li\n0.000940 0.749882 0.998974 Mn\n0.999394 0.250291 0.000881 Mn\n0.346680 0.368823 0.350007 P\n0.348396 0.868574 0.348667 P\n0.652149 0.131425 0.650858 P\n0.653288 0.631164 0.649968 P\n0.235452 0.966432 0.250468 O\n0.234293 0.466669 0.251011 O\n0.765632 0.533286 0.748922 O\n0.764698 0.033542 0.749236 O\n0.239061 0.265712 0.240055 O\n0.239565 0.765483 0.239432 O\n0.760631 0.234485 0.760462 O\n0.761168 0.734280 0.759868 O\n0.680932 0.372207 0.246361 O\n0.682876 0.872049 0.243796 O\n0.764775 0.138982 0.297542 O\n0.765866 0.638785 0.296879 O\n0.234136 0.361177 0.702989 O\n0.236341 0.860948 0.701852 O\n0.317791 0.128007 0.755583 O\n0.318931 0.627775 0.753595 O\n",
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],
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"formula_full": "Li6 Mn2 P4 O16",
"formula_reduced": "Li3Mn(PO4)2",
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"updated_at": "2021-11-28T01:34:38.104000Z",
"spacegroup": 2
},
{
"id": "mp-555526",
"created_at": "2022-09-04T14:39:35.311396Z",
"structure_string": "Rb4 Ag4 N8 O24\n1.0\n5.133111 0.000000 0.000000\n0.000000 8.534480 0.000000\n0.000000 2.088034 14.496480\nRb Ag N O\n4 4 8 24\ndirect\n0.952825 0.733705 0.061722 Rb\n0.452825 0.266295 0.438278 Rb\n0.547175 0.733705 0.561722 Rb\n0.047175 0.266295 0.938278 Rb\n0.070781 0.807466 0.779535 Ag\n0.570781 0.192534 0.720465 Ag\n0.929219 0.192534 0.220465 Ag\n0.429219 0.807466 0.279535 Ag\n0.866851 0.568656 0.333383 N\n0.531057 0.940492 0.895162 N\n0.133149 0.431344 0.666617 N\n0.366851 0.431344 0.166617 N\n0.031057 0.059508 0.604838 N\n0.633149 0.568656 0.833383 N\n0.968943 0.940492 0.395162 N\n0.468943 0.059508 0.104838 N\n0.733481 0.983771 0.388755 O\n0.139235 0.408381 0.133182 O\n0.860765 0.591619 0.866818 O\n0.520165 0.439333 0.858698 O\n0.956813 0.168804 0.543815 O\n0.766519 0.983771 0.888755 O\n0.636412 0.990127 0.163084 O\n0.479835 0.560667 0.141302 O\n0.639235 0.591619 0.366818 O\n0.266519 0.016229 0.611245 O\n0.467388 0.323499 0.224149 O\n0.543187 0.168804 0.043815 O\n0.360765 0.408381 0.633182 O\n0.967388 0.676501 0.275851 O\n0.136412 0.009873 0.336916 O\n0.979835 0.439333 0.358698 O\n0.043187 0.831196 0.456185 O\n0.032612 0.323499 0.724149 O\n0.020165 0.560667 0.641302 O\n0.863588 0.990127 0.663084 O\n0.456813 0.831196 0.956185 O\n0.532612 0.676501 0.775851 O\n0.363588 0.009873 0.836916 O\n0.233481 0.016229 0.111245 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Rb",
"Ag",
"N",
"O"
],
"chemical_system": "Ag-N-O-Rb",
"density": 3.319109362073416,
"density_atomic": 0.0629853736307441,
"volume": 635.0680752408113,
"volume_molar": 9.56117335320609,
"formula_full": "Rb4 Ag4 N8 O24",
"formula_reduced": "RbAg(NO3)2",
"formula_anonymous": "ABC2D6",
"energy": -243.00368796,
"energy_per_atom": -6.075092199,
"energy_above_hull": null,
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"energy_uncorrected": -226.51568796,
"band_gap": 2.4188,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.487000Z",
"spacegroup": 14
},
{
"id": "mp-562139",
"created_at": "2022-09-04T14:39:35.260682Z",
"structure_string": "Li1 Co1 H24 C8 N8 O12\n1.0\n4.533280 -7.851871 0.000000\n4.533280 7.851871 0.000000\n0.000000 0.000000 7.186449\nLi Co H C N O\n1 1 24 8 8 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.355741 0.910538 0.658860 H\n0.267228 0.732772 0.382319 H\n0.554797 0.910538 0.658860 H\n0.577141 0.422859 0.137480 H\n0.445203 0.089462 0.341140 H\n0.910538 0.554797 0.341140 H\n0.554797 0.644259 0.658860 H\n0.355741 0.445203 0.658860 H\n0.910538 0.355741 0.341140 H\n0.732772 0.267228 0.617681 H\n0.845719 0.422859 0.137480 H\n0.445203 0.355741 0.341140 H\n0.089462 0.644259 0.658860 H\n0.644259 0.554797 0.341140 H\n0.422859 0.577141 0.862520 H\n0.154281 0.577141 0.862520 H\n0.089462 0.445203 0.658860 H\n0.267228 0.534457 0.382319 H\n0.577141 0.154281 0.137480 H\n0.465543 0.732772 0.382319 H\n0.732772 0.465543 0.617681 H\n0.534457 0.267228 0.617681 H\n0.422859 0.845719 0.862520 H\n0.644259 0.089462 0.341140 H\n0.847018 0.423509 0.289560 C\n0.576491 0.423509 0.289560 C\n0.576491 0.152982 0.289560 C\n0.152982 0.576491 0.710440 C\n0.423509 0.576491 0.710440 C\n0.423509 0.847018 0.710440 C\n0.666667 0.333333 0.568367 C\n0.333333 0.666667 0.431633 C\n0.666667 0.333333 0.359307 N\n0.893451 0.786902 0.849233 N\n0.893451 0.106549 0.849233 N\n0.786902 0.893451 0.150767 N\n0.106549 0.213098 0.150767 N\n0.333333 0.666667 0.640693 N\n0.106549 0.893451 0.150767 N\n0.213098 0.106549 0.849233 N\n0.175923 0.351845 0.067852 O\n0.894259 0.788519 0.674273 O\n0.648155 0.824077 0.067852 O\n0.175923 0.824077 0.067852 O\n0.894259 0.105741 0.674273 O\n0.105741 0.894259 0.325727 O\n0.211481 0.105741 0.674273 O\n0.788519 0.894259 0.325727 O\n0.824077 0.175923 0.932148 O\n0.824077 0.648155 0.932148 O\n0.105741 0.211481 0.325727 O\n0.351845 0.175923 0.932148 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-Li-N-O",
"density": 1.5910707278703198,
"density_atomic": 0.10555133149050418,
"volume": 511.59942027693,
"volume_molar": 5.705414299337169,
"formula_full": "Li1 Co1 H24 C8 N8 O12",
"formula_reduced": "LiCoH24C8(N2O3)4",
"formula_anonymous": "ABC8D8E12F24",
"energy": -315.17164595,
"energy_per_atom": -5.836511962037037,
"energy_above_hull": null,
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"energy_uncorrected": -305.28964595,
"band_gap": 2.5422,
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"updated_at": "2021-11-28T01:34:35.499000Z",
"spacegroup": 164
},
{
"id": "mp-504985",
"created_at": "2022-09-04T14:39:35.262315Z",
"structure_string": "Ba4 Ga8 Pt8\n1.0\n6.470474 0.000000 0.000000\n0.000000 8.470812 0.000000\n0.000000 1.183544 8.605336\nBa Ga Pt\n4 8 8\ndirect\n0.890372 0.502171 0.766245 Ba\n0.390372 0.997829 0.233755 Ba\n0.609628 0.002171 0.766245 Ba\n0.109628 0.497829 0.233755 Ba\n0.845926 0.808092 0.440023 Ga\n0.078613 0.874211 0.924053 Ga\n0.654074 0.308092 0.440023 Ga\n0.154074 0.191908 0.559977 Ga\n0.578613 0.625789 0.075947 Ga\n0.921387 0.125789 0.075947 Ga\n0.345926 0.691908 0.559977 Ga\n0.421387 0.374211 0.924053 Ga\n0.904486 0.104901 0.372800 Pt\n0.095514 0.895099 0.627200 Pt\n0.169484 0.173427 0.853599 Pt\n0.404486 0.395099 0.627200 Pt\n0.330516 0.673427 0.853599 Pt\n0.830516 0.826573 0.146401 Pt\n0.669484 0.326573 0.146401 Pt\n0.595514 0.604901 0.372800 Pt\n",
"nsites": 20,
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"elements": [
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"Ga",
"Pt"
],
"chemical_system": "Ba-Ga-Pt",
"density": 9.39220435330071,
"density_atomic": 0.04240343349847136,
"volume": 471.6599187827797,
"volume_molar": 14.202012108800337,
"formula_full": "Ba4 Ga8 Pt8",
"formula_reduced": "Ba(GaPt)2",
"formula_anonymous": "AB2C2",
"energy": -96.7421274,
"energy_per_atom": -4.83710637,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.974000Z",
"spacegroup": 14
},
{
"id": "mp-1193759",
"created_at": "2022-09-04T14:39:35.286568Z",
"structure_string": "Nd6 Mn16 Ni7\n1.0\n0.000000 6.192819 6.192819\n6.192819 0.000000 6.192819\n6.192819 6.192819 0.000000\nNd Mn Ni\n6 16 7\ndirect\n0.704816 0.704816 0.295184 Nd\n0.295184 0.704816 0.295184 Nd\n0.704816 0.295184 0.295184 Nd\n0.295184 0.295184 0.704816 Nd\n0.704816 0.295184 0.704816 Nd\n0.295184 0.704816 0.704816 Nd\n0.879733 0.879733 0.360801 Mn\n0.879733 0.360801 0.879733 Mn\n0.360801 0.879733 0.879733 Mn\n0.879733 0.879733 0.879733 Mn\n0.120267 0.120267 0.639199 Mn\n0.120267 0.639199 0.120267 Mn\n0.639199 0.120267 0.120267 Mn\n0.120267 0.120267 0.120267 Mn\n0.677536 0.677536 0.967392 Mn\n0.677536 0.967392 0.677536 Mn\n0.967392 0.677536 0.677536 Mn\n0.677536 0.677536 0.677536 Mn\n0.322464 0.322464 0.032608 Mn\n0.322464 0.032608 0.322464 Mn\n0.032608 0.322464 0.322464 Mn\n0.322464 0.322464 0.322464 Mn\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n",
"nsites": 29,
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"elements": [
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"Mn",
"Ni"
],
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"density": 7.5346762417611,
"density_atomic": 0.06105241414200735,
"volume": 475.0016917029074,
"volume_molar": 9.863886374734596,
"formula_full": "Nd6 Mn16 Ni7",
"formula_reduced": "Nd6Mn16Ni7",
"formula_anonymous": "A6B7C16",
"energy": -214.50703167,
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"updated_at": "2021-11-28T01:34:43.879000Z",
"spacegroup": 225
},
{
"id": "mp-1201168",
"created_at": "2022-09-04T14:39:35.288773Z",
"structure_string": "Tb8 Au48\n1.0\n10.534372 0.000000 0.000000\n0.000000 10.534372 0.000000\n0.000000 0.000000 9.914043\nTb Au\n8 48\ndirect\n0.325719 0.825719 0.037753 Tb\n0.674281 0.825719 0.537753 Tb\n0.325719 0.174281 0.537753 Tb\n0.674281 0.174281 0.037753 Tb\n0.174281 0.674281 0.462247 Tb\n0.825719 0.674281 0.962247 Tb\n0.174281 0.325719 0.962247 Tb\n0.825719 0.325719 0.462247 Tb\n0.930278 0.762883 0.670523 Au\n0.069722 0.762883 0.170523 Au\n0.930278 0.237117 0.170523 Au\n0.069722 0.237117 0.670523 Au\n0.262883 0.430278 0.670523 Au\n0.262883 0.569722 0.170523 Au\n0.737117 0.430278 0.170523 Au\n0.737117 0.569722 0.670523 Au\n0.569722 0.737117 0.829477 Au\n0.430278 0.737117 0.329477 Au\n0.569722 0.262883 0.329477 Au\n0.430278 0.262883 0.829477 Au\n0.237117 0.069722 0.829477 Au\n0.237117 0.930278 0.329477 Au\n0.762883 0.069722 0.329477 Au\n0.762883 0.930278 0.829477 Au\n0.873246 0.049784 0.605527 Au\n0.126754 0.049784 0.105527 Au\n0.873246 0.950216 0.105527 Au\n0.126754 0.950216 0.605527 Au\n0.549784 0.373246 0.605527 Au\n0.549784 0.626754 0.105527 Au\n0.450216 0.373246 0.105527 Au\n0.450216 0.626754 0.605527 Au\n0.626754 0.450216 0.894473 Au\n0.373246 0.450216 0.394473 Au\n0.626754 0.549784 0.394473 Au\n0.373246 0.549784 0.894473 Au\n0.950216 0.126754 0.894473 Au\n0.950216 0.873246 0.394473 Au\n0.049784 0.126754 0.394473 Au\n0.049784 0.873246 0.894473 Au\n0.396682 0.896682 0.570763 Au\n0.603318 0.896682 0.070763 Au\n0.396682 0.103318 0.070763 Au\n0.603318 0.103318 0.570763 Au\n0.103318 0.603318 0.929237 Au\n0.896682 0.603318 0.429237 Au\n0.103318 0.396682 0.429237 Au\n0.896682 0.396682 0.929237 Au\n0.500000 0.000000 0.317211 Au\n0.500000 0.000000 0.817211 Au\n0.000000 0.500000 0.182789 Au\n0.000000 0.500000 0.682789 Au\n0.250000 0.750000 0.750000 Au\n0.750000 0.750000 0.250000 Au\n0.250000 0.250000 0.250000 Au\n0.750000 0.250000 0.750000 Au\n",
"nsites": 56,
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"elements": [
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],
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"density": 16.188649352759814,
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"volume": 1100.1910287472006,
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"formula_full": "Tb8 Au48",
"formula_reduced": "TbAu6",
"formula_anonymous": "AB6",
"energy": -217.28486799,
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"updated_at": "2021-11-28T01:34:29.343000Z",
"spacegroup": 138
},
{
"id": "mp-1187480",
"created_at": "2022-09-04T14:39:35.290286Z",
"structure_string": "Yb1 Pt1 O3\n1.0\n3.965363 0.000000 0.000000\n0.000000 3.965363 0.000000\n0.000000 0.000000 3.965363\nYb Pt O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 11.082076237146085,
"density_atomic": 0.08019017374728869,
"volume": 62.35177910646509,
"volume_molar": 7.509823808311196,
"formula_full": "Yb1 Pt1 O3",
"formula_reduced": "YbPtO3",
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"energy": -30.99412544,
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"updated_at": "2021-11-28T01:34:28.271000Z",
"spacegroup": 221
},
{
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