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{
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"results": [
{
"id": "mp-1233542",
"created_at": "2022-09-04T14:47:59.774639Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.079911 -0.097931 0.000100\n-0.114317 10.400900 2.009178\n-0.000006 0.000292 4.017042\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.241408 0.969517 0.012396 Ba\n0.758692 0.038208 0.979008 Ba\n0.430446 0.558984 0.218462 Mg\n0.056819 0.266068 0.364939 Nb\n0.216587 0.452214 0.771814 Nb\n0.448587 0.260221 0.367855 Nb\n0.564467 0.745653 0.624902 Nb\n0.769443 0.525952 0.234690 Nb\n0.931246 0.727912 0.633744 Nb\n0.746311 0.587391 0.703933 N\n0.915476 0.405946 0.294808 N\n0.072560 0.861918 0.566142 O\n0.093295 0.269413 0.863217 O\n0.084262 0.581779 0.706877 O\n0.257776 0.429061 0.283366 O\n0.262070 0.158855 0.418371 O\n0.398930 0.587125 0.704358 O\n0.411112 0.294820 0.850458 O\n0.428142 0.874831 0.559667 O\n0.583861 0.134801 0.430678 O\n0.566019 0.714287 0.140557 O\n0.579040 0.422296 0.286634 O\n0.746531 0.852508 0.571607 O\n0.903409 0.707723 0.143782 O\n0.929633 0.124288 0.436100 O\n",
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"formula_full": "Ba2 Mg1 Nb6 N2 O14",
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"spacegroup": 8
},
{
"id": "mp-22220",
"created_at": "2022-09-04T14:44:02.975105Z",
"structure_string": "La4 Lu4 O12\n1.0\n5.817996 0.000000 0.000000\n0.000000 6.014465 0.000000\n0.000000 0.000000 8.380784\nLa Lu O\n4 4 12\ndirect\n0.013745 0.951249 0.750000 La\n0.513745 0.548751 0.250000 La\n0.986255 0.048751 0.250000 La\n0.486255 0.451249 0.750000 La\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.693168 0.305149 0.062994 O\n0.806832 0.805149 0.062994 O\n0.306832 0.694851 0.937006 O\n0.693168 0.305149 0.437006 O\n0.193168 0.194851 0.562994 O\n0.806832 0.805149 0.437006 O\n0.119769 0.447401 0.250000 O\n0.193168 0.194851 0.937006 O\n0.306832 0.694851 0.562994 O\n0.619769 0.052599 0.750000 O\n0.380231 0.947401 0.250000 O\n0.880231 0.552599 0.750000 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "La-Lu-O",
"density": 8.196102960347805,
"density_atomic": 0.0681985165138201,
"volume": 293.26151098825,
"volume_molar": 8.83031049330764,
"formula_full": "La4 Lu4 O12",
"formula_reduced": "LaLuO3",
"formula_anonymous": "ABC3",
"energy": -176.97593431999996,
"energy_per_atom": -8.848796715999999,
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"updated_at": "2021-11-28T01:36:27.219000Z",
"spacegroup": 62
},
{
"id": "mp-1213428",
"created_at": "2022-09-04T14:42:45.794718Z",
"structure_string": "Dy4 Mn34 C6\n1.0\n0.000000 0.000000 -8.323825\n-4.273589 -7.402074 0.000000\n-4.273589 7.402074 0.000000\nDy Mn C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Dy\n0.250000 0.333333 0.666667 Dy\n0.750000 0.000000 0.000000 Dy\n0.250000 0.000000 0.000000 Dy\n0.750000 0.614393 0.672227 Mn\n0.250000 0.385607 0.327773 Mn\n0.750000 0.057834 0.385607 Mn\n0.250000 0.942166 0.327773 Mn\n0.250000 0.942166 0.614393 Mn\n0.750000 0.057834 0.672227 Mn\n0.750000 0.327773 0.942166 Mn\n0.250000 0.672227 0.614393 Mn\n0.250000 0.672227 0.057834 Mn\n0.750000 0.327773 0.385607 Mn\n0.250000 0.385607 0.057834 Mn\n0.750000 0.614393 0.942166 Mn\n0.388949 0.666667 0.333333 Mn\n0.611051 0.333333 0.666667 Mn\n0.888949 0.333333 0.666667 Mn\n0.111051 0.666667 0.333333 Mn\n0.976520 0.827397 0.172603 Mn\n0.023480 0.172603 0.827397 Mn\n0.976520 0.345207 0.172603 Mn\n0.476520 0.172603 0.827397 Mn\n0.023480 0.654793 0.827397 Mn\n0.523480 0.827397 0.172603 Mn\n0.976520 0.827397 0.654793 Mn\n0.476520 0.654793 0.827397 Mn\n0.023480 0.172603 0.345207 Mn\n0.523480 0.345207 0.172603 Mn\n0.476520 0.172603 0.345207 Mn\n0.523480 0.827397 0.654793 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.836127 0.163873 C\n0.250000 0.163873 0.836127 C\n0.750000 0.327746 0.163873 C\n0.250000 0.672254 0.836127 C\n0.750000 0.836127 0.672254 C\n0.250000 0.163873 0.327746 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Mn",
"C"
],
"chemical_system": "C-Dy-Mn",
"density": 8.166625897285941,
"density_atomic": 0.08355136788303381,
"volume": 526.6221381509514,
"volume_molar": 7.207710552902717,
"formula_full": "Dy4 Mn34 C6",
"formula_reduced": "Dy2Mn17C3",
"formula_anonymous": "A2B3C17",
"energy": -389.35224534,
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"spacegroup": 194
},
{
"id": "mp-28631",
"created_at": "2022-09-04T14:48:23.981247Z",
"structure_string": "Nd2 Mo16 O28\n1.0\n5.407883 -6.199372 0.000000\n5.407883 6.199372 0.000000\n0.000000 0.000000 9.412867\nNd Mo O\n2 16 28\ndirect\n0.456781 0.543219 0.000000 Nd\n0.956781 0.043219 0.500000 Nd\n0.238262 0.899074 0.854479 Mo\n0.460686 0.884235 0.370924 Mo\n0.115765 0.539314 0.629076 Mo\n0.960686 0.384235 0.129076 Mo\n0.615765 0.039314 0.870924 Mo\n0.335921 0.494235 0.356843 Mo\n0.505765 0.664079 0.643157 Mo\n0.835921 0.994235 0.143157 Mo\n0.005765 0.164079 0.856843 Mo\n0.100926 0.761738 0.145521 Mo\n0.365913 0.260515 0.627146 Mo\n0.239485 0.134087 0.127146 Mo\n0.865913 0.760515 0.872854 Mo\n0.600926 0.261738 0.354479 Mo\n0.738262 0.399074 0.645521 Mo\n0.739485 0.634087 0.372854 Mo\n0.258443 0.941477 0.253336 O\n0.308929 0.691071 0.500000 O\n0.808929 0.191071 0.000000 O\n0.780687 0.219313 0.500000 O\n0.280687 0.719313 0.000000 O\n0.663885 0.815717 0.497108 O\n0.184283 0.336115 0.502892 O\n0.163885 0.315717 0.002892 O\n0.684283 0.836115 0.997108 O\n0.518121 0.666294 0.253600 O\n0.333706 0.481879 0.746400 O\n0.018121 0.166294 0.246400 O\n0.833706 0.981879 0.753600 O\n0.912724 0.823040 0.292855 O\n0.176960 0.087276 0.707145 O\n0.412724 0.323040 0.207145 O\n0.451047 0.864408 0.758333 O\n0.135592 0.548953 0.241667 O\n0.951047 0.364408 0.741667 O\n0.635592 0.048953 0.258333 O\n0.558523 0.241557 0.753336 O\n0.758443 0.441477 0.246664 O\n0.058523 0.741557 0.746664 O\n0.676960 0.587276 0.792855 O\n0.391350 0.072362 0.980277 O\n0.927638 0.608650 0.019723 O\n0.891350 0.572362 0.519723 O\n0.427638 0.108650 0.480277 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 5.976353978071942,
"density_atomic": 0.07288378682659447,
"volume": 631.1417395125677,
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"formula_full": "Nd2 Mo16 O28",
"formula_reduced": "Nd(Mo4O7)2",
"formula_anonymous": "AB8C14",
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"updated_at": "2021-11-28T01:39:03.328000Z",
"spacegroup": 41
},
{
"id": "mp-1178620",
"created_at": "2022-09-04T14:47:22.647910Z",
"structure_string": "Zr3 P3 Ru3\n1.0\n3.234721 -5.602702 0.000000\n3.234721 5.602702 0.000000\n0.000000 0.000000 3.839654\nZr P Ru\n3 3 3\ndirect\n0.415208 0.415208 0.500000 Zr\n0.584792 0.000000 0.500000 Zr\n0.000000 0.584792 0.500000 Zr\n0.666667 0.333333 0.000000 P\n0.333333 0.666667 0.000000 P\n0.000000 0.000000 0.500000 P\n0.755113 0.755113 0.000000 Ru\n0.244887 0.000000 0.000000 Ru\n0.000000 0.244887 0.000000 Ru\n",
"nsites": 9,
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],
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"density": 7.991713996799715,
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"volume": 139.1734643889218,
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"formula_full": "Zr3 P3 Ru3",
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"formula_anonymous": "ABC",
"energy": -79.64164804,
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"updated_at": "2021-11-28T01:38:01.096000Z",
"spacegroup": 189
},
{
"id": "mp-1220787",
"created_at": "2022-09-04T14:42:16.232558Z",
"structure_string": "Na1 La1 Zr2 O6\n1.0\n-2.897360 2.940642 4.088547\n2.897360 -2.940642 4.088547\n2.897360 2.940642 -4.088547\nNa La Zr O\n1 1 2 6\ndirect\n0.000000 0.508671 0.508671 Na\n0.500000 0.976778 0.476778 La\n0.752747 0.749622 0.996875 Zr\n0.247253 0.244129 0.996875 Zr\n0.932544 0.953168 0.499834 O\n0.067456 0.567291 0.020624 O\n0.453334 0.953168 0.020624 O\n0.546666 0.567291 0.499834 O\n0.000000 0.094254 0.094254 O\n0.500000 0.385629 0.885629 O\n",
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"formula_full": "Na1 La1 Zr2 O6",
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{
"id": "mp-541789",
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"structure_string": "Cs4 Gd4 C8 O24\n1.0\n8.579964 0.000000 0.000000\n-3.809723 8.033557 0.000000\n-1.020511 -1.976440 8.609548\nCs Gd C O\n4 4 8 24\ndirect\n0.244855 0.030789 0.036988 Cs\n0.755145 0.969211 0.963012 Cs\n0.241433 0.189640 0.526918 Cs\n0.758567 0.810360 0.473082 Cs\n0.261051 0.522146 0.048815 Gd\n0.738949 0.477854 0.951185 Gd\n0.241166 0.713845 0.543151 Gd\n0.758834 0.286155 0.456849 Gd\n0.585390 0.399622 0.233264 C\n0.414610 0.600378 0.766736 C\n0.004749 0.722848 0.212841 C\n0.995251 0.277152 0.787159 C\n0.543507 0.141340 0.739891 C\n0.456493 0.858660 0.260109 C\n0.028539 0.297930 0.289372 C\n0.971461 0.702070 0.710628 C\n0.505015 0.442556 0.127638 O\n0.494985 0.557444 0.872362 O\n0.724441 0.382098 0.205732 O\n0.275559 0.617902 0.794268 O\n0.462807 0.627268 0.637334 O\n0.537193 0.372732 0.362666 O\n0.046990 0.626083 0.117133 O\n0.953010 0.373917 0.882867 O\n0.133861 0.261595 0.839499 O\n0.866139 0.738405 0.160501 O\n0.094617 0.799381 0.352182 O\n0.905383 0.200619 0.647818 O\n0.609158 0.273254 0.675029 O\n0.390842 0.726746 0.324971 O\n0.557956 0.177006 0.889428 O\n0.442044 0.822994 0.110572 O\n0.531358 0.012746 0.340194 O\n0.468642 0.987254 0.659806 O\n0.065291 0.429243 0.401925 O\n0.934709 0.570757 0.598075 O\n0.103853 0.844070 0.705878 O\n0.896147 0.155930 0.294122 O\n0.119358 0.308089 0.183161 O\n0.880642 0.691911 0.816839 O\n",
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{
"id": "mp-1213312",
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"structure_string": "Cs2 Eu2 W4 O16\n1.0\n5.513367 5.501166 0.000000\n-5.513367 5.501166 0.000000\n0.000000 4.888450 5.866675\nCs Eu W O\n2 2 4 16\ndirect\n0.198272 0.801728 0.250000 Cs\n0.801728 0.198272 0.750000 Cs\n0.774399 0.225601 0.250000 Eu\n0.225601 0.774399 0.750000 Eu\n0.696048 0.686314 0.278343 W\n0.303952 0.313686 0.721657 W\n0.313686 0.303952 0.221657 W\n0.686314 0.696048 0.778343 W\n0.621421 0.749422 0.062339 O\n0.378579 0.250578 0.937661 O\n0.250578 0.378579 0.437661 O\n0.749422 0.621421 0.562339 O\n0.380567 0.072762 0.367096 O\n0.619433 0.927238 0.632904 O\n0.927238 0.619433 0.132904 O\n0.072762 0.380567 0.867096 O\n0.582651 0.373228 0.469800 O\n0.417349 0.626772 0.530200 O\n0.626772 0.417349 0.030200 O\n0.373228 0.582651 0.969800 O\n0.785941 0.942948 0.197536 O\n0.214059 0.057052 0.802464 O\n0.057052 0.214059 0.302464 O\n0.942948 0.785941 0.697536 O\n",
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},
{
"id": "mp-3666",
"created_at": "2022-09-04T14:42:26.629310Z",
"structure_string": "Li2 Ta2 O6\n1.0\n4.882784 -2.604145 0.000000\n4.882784 2.604145 0.000000\n3.493910 0.000000 4.291357\nLi Ta O\n2 2 6\ndirect\n0.282257 0.282257 0.282257 Li\n0.782257 0.782257 0.782257 Li\n0.999447 0.999447 0.999447 Ta\n0.499447 0.499447 0.499447 Ta\n0.225986 0.619858 0.860653 O\n0.119858 0.725986 0.360653 O\n0.360653 0.119858 0.725986 O\n0.725986 0.360653 0.119858 O\n0.619858 0.860653 0.225986 O\n0.860653 0.225986 0.619858 O\n",
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"updated_at": "2021-11-28T01:35:49.957000Z",
"spacegroup": 161
},
{
"id": "mp-1213058",
"created_at": "2022-09-04T14:45:58.941460Z",
"structure_string": "Er4 Mn34 C6\n1.0\n4.239223 -7.342550 0.000000\n4.239223 7.342550 0.000000\n0.000000 0.000000 8.267816\nEr Mn C\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Er\n0.666667 0.333333 0.750000 Er\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.389553 0.060585 0.250000 Mn\n0.610447 0.939415 0.750000 Mn\n0.939415 0.328969 0.250000 Mn\n0.060585 0.389553 0.750000 Mn\n0.060585 0.671031 0.750000 Mn\n0.939415 0.610447 0.250000 Mn\n0.671031 0.610447 0.250000 Mn\n0.328969 0.939415 0.750000 Mn\n0.328969 0.389553 0.750000 Mn\n0.671031 0.060585 0.250000 Mn\n0.610447 0.671031 0.750000 Mn\n0.389553 0.328969 0.250000 Mn\n0.333333 0.666667 0.608865 Mn\n0.666667 0.333333 0.391135 Mn\n0.666667 0.333333 0.108865 Mn\n0.333333 0.666667 0.891135 Mn\n0.170340 0.340680 0.025567 Mn\n0.829660 0.659320 0.974433 Mn\n0.659320 0.829660 0.025567 Mn\n0.829660 0.659320 0.525567 Mn\n0.340680 0.170340 0.974433 Mn\n0.170340 0.340680 0.474433 Mn\n0.170340 0.829660 0.025567 Mn\n0.340680 0.170340 0.525567 Mn\n0.829660 0.170340 0.974433 Mn\n0.659320 0.829660 0.474433 Mn\n0.829660 0.170340 0.525567 Mn\n0.170340 0.829660 0.474433 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.164624 0.329249 0.250000 C\n0.835376 0.670751 0.750000 C\n0.670751 0.835376 0.250000 C\n0.329249 0.164624 0.750000 C\n0.164624 0.835376 0.250000 C\n0.835376 0.164624 0.750000 C\n",
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"formula_full": "Er4 Mn34 C6",
"formula_reduced": "Er2Mn17C3",
"formula_anonymous": "A2B3C17",
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"updated_at": "2021-11-28T01:37:10.340000Z",
"spacegroup": 194
},
{
"id": "mp-1245907",
"created_at": "2022-09-04T14:44:04.423711Z",
"structure_string": "Mn4 Fe2 N4\n1.0\n4.367428 -0.946153 0.000000\n-3.265993 5.277027 0.000000\n0.000000 0.000000 5.270774\nMn Fe N\n4 2 4\ndirect\n0.370772 0.028835 0.827898 Mn\n0.629228 0.658063 0.827898 Mn\n0.629228 0.971165 0.327898 Mn\n0.370772 0.341937 0.327898 Mn\n0.000000 0.529788 0.610275 Fe\n0.000000 0.470212 0.110275 Fe\n0.444843 0.121343 0.163764 N\n0.555157 0.676500 0.163764 N\n0.555157 0.878657 0.663764 N\n0.444843 0.323500 0.663764 N\n",
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"elements": [
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],
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"density": 6.11671747741361,
"density_atomic": 0.09506756812085068,
"volume": 105.18834338212919,
"volume_molar": 6.334590101583965,
"formula_full": "Mn4 Fe2 N4",
"formula_reduced": "Mn2FeN2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:36:33.138000Z",
"spacegroup": 36
},
{
"id": "mp-1233755",
"created_at": "2022-09-04T14:39:39.127032Z",
"structure_string": "Ca1 Er6 Ta2 O14\n1.0\n6.532775 0.049098 0.002400\n-2.309338 6.111180 0.002400\n0.002034 0.002967 7.774714\nCa Er Ta O\n1 6 2 14\ndirect\n0.208094 0.791906 0.500000 Ca\n0.030015 0.489081 0.218405 Er\n0.020198 0.979802 0.000000 Er\n0.936014 0.063986 0.500000 Er\n0.510919 0.969985 0.781595 Er\n0.524434 0.065152 0.235545 Er\n0.934848 0.475566 0.764455 Er\n0.495321 0.504679 0.000000 Ta\n0.521819 0.478181 0.500000 Ta\n0.147497 0.816108 0.786156 O\n0.183892 0.852503 0.213844 O\n0.147891 0.433478 0.511932 O\n0.175286 0.418704 0.976925 O\n0.581296 0.824714 0.023075 O\n0.566522 0.852109 0.488068 O\n0.464605 0.443193 0.249827 O\n0.556807 0.535395 0.750173 O\n0.443325 0.177667 0.975760 O\n0.355874 0.154241 0.516975 O\n0.822333 0.556675 0.024240 O\n0.845759 0.644126 0.483025 O\n0.868982 0.112563 0.773176 O\n0.887437 0.131018 0.226824 O\n",
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"elements": [
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],
"chemical_system": "Ca-Er-O-Ta",
"density": 8.693003925813871,
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"volume": 311.27106120657766,
"volume_molar": 8.150078891741678,
"formula_full": "Ca1 Er6 Ta2 O14",
"formula_reduced": "CaEr6Ta2O14",
"formula_anonymous": "AB2C6D14",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:43.422000Z",
"spacegroup": 5
}
]
}