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{
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"results": [
{
"id": "mp-10670",
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"structure_string": "Ca3 Al2 Ge2\n1.0\n-2.063373 2.282004 9.332702\n2.063373 -2.282004 9.332702\n2.063373 2.282004 -9.332702\nCa Al Ge\n3 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.185673 0.685673 0.500000 Ca\n0.814327 0.314327 0.500000 Ca\n0.431886 0.431886 0.000000 Al\n0.568114 0.568114 0.000000 Al\n0.353906 0.853906 0.500000 Ge\n0.646094 0.146094 0.500000 Ge\n",
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{
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"structure_string": "Zr2 Cd8 N8\n1.0\n6.052054 -0.017390 -0.340389\n2.239747 5.599041 0.150143\n1.178278 2.829839 8.613267\nZr Cd N\n2 8 8\ndirect\n0.721416 0.838427 0.775177 Zr\n0.278584 0.161573 0.224823 Zr\n0.712782 0.632492 0.195123 Cd\n0.287218 0.367508 0.804877 Cd\n0.759104 0.230391 0.000008 Cd\n0.240896 0.769609 0.999992 Cd\n0.755358 0.473966 0.572370 Cd\n0.244642 0.526034 0.427630 Cd\n0.253535 0.921612 0.585874 Cd\n0.746465 0.078388 0.414126 Cd\n0.966355 0.702307 0.613810 N\n0.033645 0.297693 0.386190 N\n0.848986 0.836446 0.981520 N\n0.151014 0.163554 0.018480 N\n0.477786 0.651140 0.811623 N\n0.522214 0.348860 0.188377 N\n0.460348 0.785174 0.369075 N\n0.539652 0.214826 0.630925 N\n",
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"formula_full": "Zr2 Cd8 N8",
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"spacegroup": 2
},
{
"id": "mp-1216753",
"created_at": "2022-09-04T14:45:01.672942Z",
"structure_string": "Tm4 Cr1 Se7\n1.0\n1.960737 6.469041 0.000000\n-1.960737 6.469041 0.000000\n0.000000 3.152910 11.442967\nTm Cr Se\n4 1 7\ndirect\n0.694276 0.694276 0.205686 Tm\n0.306275 0.306275 0.802994 Tm\n0.998472 0.998472 0.006990 Tm\n0.113211 0.113211 0.563897 Tm\n0.885065 0.885065 0.424293 Cr\n0.746417 0.746417 0.635581 Se\n0.270370 0.270370 0.352538 Se\n0.336568 0.336568 0.050701 Se\n0.659457 0.659457 0.949285 Se\n0.032353 0.032353 0.228509 Se\n0.963961 0.963961 0.784855 Se\n0.493577 0.493577 0.494671 Se\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.04133837084546301,
"volume": 290.2872018072534,
"volume_molar": 14.567919917581719,
"formula_full": "Tm4 Cr1 Se7",
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"formula_anonymous": "AB4C7",
"energy": -73.75073252,
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"updated_at": "2021-11-28T01:36:50.690000Z",
"spacegroup": 8
},
{
"id": "mp-1095452",
"created_at": "2022-09-04T14:45:01.763805Z",
"structure_string": "U3 Fe2 Ge7\n1.0\n2.084031 -12.349959 0.000000\n2.084031 12.349959 0.000000\n0.000000 0.000000 4.223559\nU Fe Ge\n3 2 7\ndirect\n0.000000 0.000000 0.000000 U\n0.314677 0.685323 0.500000 U\n0.685323 0.314677 0.500000 U\n0.125618 0.874382 0.000000 Fe\n0.874382 0.125618 0.000000 Fe\n0.500000 0.500000 0.500000 Ge\n0.220043 0.779957 0.000000 Ge\n0.779957 0.220043 0.000000 Ge\n0.413482 0.586518 0.000000 Ge\n0.586518 0.413482 0.000000 Ge\n0.087387 0.912613 0.500000 Ge\n0.912613 0.087387 0.500000 Ge\n",
"nsites": 12,
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"elements": [
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"Fe",
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],
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"density": 10.1908462148901,
"density_atomic": 0.05519541390579888,
"volume": 217.40936702603963,
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"formula_full": "U3 Fe2 Ge7",
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"formula_anonymous": "A2B3C7",
"energy": -86.51892745,
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"updated_at": "2021-11-28T01:36:48.849000Z",
"spacegroup": 65
},
{
"id": "mp-757070",
"created_at": "2022-09-04T14:45:01.847080Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n9.370404 -2.880220 0.000000\n9.370404 2.880220 0.000000\n8.485099 0.000000 4.909505\nBa Ca I\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ca\n0.618934 0.618934 0.618934 I\n0.869120 0.869120 0.869120 I\n0.130880 0.130880 0.130880 I\n0.381066 0.381066 0.381066 I\n",
"nsites": 6,
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"elements": [
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"Ca",
"I"
],
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"density": 4.2924228196273235,
"density_atomic": 0.022641206755165517,
"volume": 265.00354265044285,
"volume_molar": 26.59814392899384,
"formula_full": "Ba1 Ca1 I4",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -21.31251789,
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"updated_at": "2021-11-28T01:36:52.335000Z",
"spacegroup": 166
},
{
"id": "mp-1201769",
"created_at": "2022-09-04T14:45:02.864992Z",
"structure_string": "Sm12 In2 Fe26\n1.0\n-3.999070 3.999070 11.563548\n3.999070 -3.999070 11.563548\n3.999070 3.999070 -11.563548\nSm In Fe\n12 2 26\ndirect\n0.604738 0.604738 0.000000 Sm\n0.104738 0.104738 0.000000 Sm\n0.395262 0.395262 0.000000 Sm\n0.895262 0.895262 0.000000 Sm\n0.478303 0.978303 0.826451 Sm\n0.151852 0.651852 0.173549 Sm\n0.978303 0.151852 0.500000 Sm\n0.651852 0.478303 0.500000 Sm\n0.521697 0.021697 0.173549 Sm\n0.848148 0.348148 0.826451 Sm\n0.021697 0.848148 0.500000 Sm\n0.348148 0.521697 0.500000 Sm\n0.250000 0.250000 0.000000 In\n0.750000 0.750000 0.000000 In\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.566005 0.709740 0.275745 Fe\n0.433995 0.290260 0.724255 Fe\n0.066005 0.790260 0.856265 Fe\n0.933995 0.209740 0.143735 Fe\n0.290260 0.566005 0.856265 Fe\n0.709740 0.433995 0.143735 Fe\n0.209740 0.066005 0.275745 Fe\n0.790260 0.933995 0.724255 Fe\n0.619868 0.119868 0.858214 Fe\n0.261654 0.761654 0.141786 Fe\n0.119868 0.261654 0.500000 Fe\n0.761654 0.619868 0.500000 Fe\n0.380132 0.880132 0.141786 Fe\n0.738346 0.238346 0.858214 Fe\n0.880132 0.738346 0.500000 Fe\n0.238346 0.380132 0.500000 Fe\n0.791772 0.291772 0.273240 Fe\n0.018532 0.518532 0.726760 Fe\n0.291772 0.018532 0.500000 Fe\n0.518532 0.791772 0.500000 Fe\n0.208228 0.708228 0.726760 Fe\n0.981468 0.481468 0.273240 Fe\n0.708228 0.981468 0.500000 Fe\n0.481468 0.208228 0.500000 Fe\n",
"nsites": 40,
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"elements": [
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"In",
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],
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"density": 7.825248716600959,
"density_atomic": 0.05407429678044299,
"volume": 739.7229808167708,
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"formula_full": "Sm12 In2 Fe26",
"formula_reduced": "Sm6InFe13",
"formula_anonymous": "AB6C13",
"energy": -285.09187049,
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"updated_at": "2021-11-28T01:36:48.596000Z",
"spacegroup": 140
},
{
"id": "mp-1077078",
"created_at": "2022-09-04T14:45:01.867133Z",
"structure_string": "K2 C2 N2\n1.0\n2.350757 3.829625 0.000000\n-2.350757 3.829625 0.000000\n0.000000 2.669977 7.774203\nK C N\n2 2 2\ndirect\n0.454313 0.066624 0.458814 K\n0.066624 0.454313 0.958814 K\n0.684839 0.371791 0.668317 C\n0.371791 0.684839 0.168317 C\n0.831506 0.144927 0.769870 N\n0.144927 0.831506 0.269870 N\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.042864858101296505,
"volume": 139.97480140540864,
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"formula_full": "K2 C2 N2",
"formula_reduced": "KCN",
"formula_anonymous": "ABC",
"energy": -39.68190962,
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"updated_at": "2021-11-28T01:36:49.152000Z",
"spacegroup": 9
},
{
"id": "mp-653554",
"created_at": "2022-09-04T14:45:01.753887Z",
"structure_string": "Sb16 Te16 O72\n1.0\n5.102776 0.000000 0.000000\n0.000000 14.738632 0.000000\n0.000000 6.812070 21.300015\nSb Te O\n16 16 72\ndirect\n0.187835 0.660070 0.347617 Sb\n0.631379 0.974689 0.177347 Sb\n0.310732 0.282310 0.551152 Sb\n0.868621 0.474689 0.177347 Sb\n0.279923 0.637532 0.055309 Sb\n0.812165 0.339930 0.652383 Sb\n0.131379 0.525311 0.822653 Sb\n0.368621 0.025311 0.822653 Sb\n0.779923 0.862468 0.944691 Sb\n0.720077 0.362468 0.944691 Sb\n0.312165 0.160070 0.347617 Sb\n0.689268 0.717690 0.448848 Sb\n0.687835 0.839930 0.652383 Sb\n0.189268 0.782310 0.551152 Sb\n0.810732 0.217690 0.448848 Sb\n0.220077 0.137532 0.055309 Sb\n0.176594 0.345131 0.078348 Te\n0.898125 0.100205 0.709461 Te\n0.857147 0.444120 0.444521 Te\n0.676594 0.154869 0.921652 Te\n0.159193 0.825919 0.766217 Te\n0.101875 0.899795 0.290539 Te\n0.840807 0.174081 0.233783 Te\n0.601875 0.600205 0.709461 Te\n0.357147 0.055880 0.555479 Te\n0.642853 0.944120 0.444521 Te\n0.823406 0.654869 0.921652 Te\n0.142853 0.555880 0.555479 Te\n0.398125 0.399795 0.290539 Te\n0.340807 0.325919 0.766217 Te\n0.659193 0.674081 0.233783 Te\n0.323406 0.845131 0.078348 Te\n0.358120 0.450520 0.779836 O\n0.593814 0.887922 0.020504 O\n0.977609 0.794130 0.473430 O\n0.901167 0.057380 0.921481 O\n0.633385 0.022797 0.759558 O\n0.133385 0.477203 0.240442 O\n0.419303 0.024378 0.382412 O\n0.967671 0.368005 0.149327 O\n0.093814 0.612078 0.979496 O\n0.043685 0.650901 0.594278 O\n0.641880 0.549480 0.220164 O\n0.622567 0.723356 0.971525 O\n0.992435 0.339619 0.733645 O\n0.115069 0.271258 0.630399 O\n0.598833 0.557380 0.921481 O\n0.877433 0.223356 0.971525 O\n0.998131 0.891291 0.686578 O\n0.615069 0.228742 0.369601 O\n0.001869 0.108709 0.313422 O\n0.507565 0.839619 0.733645 O\n0.492435 0.160381 0.266355 O\n0.498131 0.608709 0.313422 O\n0.604707 0.283138 0.872399 O\n0.892259 0.875120 0.225457 O\n0.956315 0.349099 0.405722 O\n0.104707 0.216862 0.127601 O\n0.866615 0.522797 0.759558 O\n0.401167 0.442620 0.078519 O\n0.456315 0.150901 0.594278 O\n0.866102 0.588102 0.492392 O\n0.543685 0.849099 0.405722 O\n0.892618 0.852762 0.574208 O\n0.919303 0.475622 0.617588 O\n0.366615 0.977203 0.240442 O\n0.384931 0.771258 0.630399 O\n0.141880 0.950520 0.779836 O\n0.107741 0.124880 0.774543 O\n0.501869 0.391291 0.686578 O\n0.180052 0.290278 0.298844 O\n0.055469 0.412072 0.889484 O\n0.895293 0.783138 0.872399 O\n0.884931 0.728742 0.369601 O\n0.444531 0.912072 0.889484 O\n0.122567 0.776644 0.028475 O\n0.580697 0.975622 0.617588 O\n0.522391 0.294130 0.473430 O\n0.319948 0.790278 0.298844 O\n0.467671 0.131995 0.850673 O\n0.395293 0.716862 0.127601 O\n0.906186 0.387922 0.020504 O\n0.607741 0.375120 0.225457 O\n0.607382 0.352762 0.574208 O\n0.133898 0.411898 0.507608 O\n0.080697 0.524378 0.382412 O\n0.377433 0.276644 0.028475 O\n0.392618 0.647238 0.425792 O\n0.633898 0.088102 0.492392 O\n0.944531 0.587928 0.110516 O\n0.406186 0.112078 0.979496 O\n0.022391 0.205870 0.526570 O\n0.858120 0.049480 0.220164 O\n0.680052 0.209722 0.701156 O\n0.555469 0.087928 0.110516 O\n0.107382 0.147238 0.425792 O\n0.477609 0.705870 0.526570 O\n0.819948 0.709722 0.701156 O\n0.392259 0.624880 0.774543 O\n0.032329 0.631995 0.850673 O\n0.532329 0.868005 0.149327 O\n0.098833 0.942620 0.078519 O\n0.366102 0.911898 0.507608 O\n0.007565 0.660381 0.266355 O\n",
"nsites": 104,
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"elements": [
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"Te",
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],
"chemical_system": "O-Sb-Te",
"density": 5.329833732026055,
"density_atomic": 0.06492168011209606,
"volume": 1601.9301999028664,
"volume_molar": 9.276008799528846,
"formula_full": "Sb16 Te16 O72",
"formula_reduced": "Sb2Te2O9",
"formula_anonymous": "A2B2C9",
"energy": -635.8322666900001,
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"updated_at": "2021-11-28T01:36:47.725000Z",
"spacegroup": 14
},
{
"id": "mp-1100497",
"created_at": "2022-09-04T14:45:02.186563Z",
"structure_string": "Li9 Mn7 O16\n1.0\n2.870465 9.740010 0.000000\n-2.870465 9.740010 0.000000\n0.000000 0.610762 5.304141\nLi Mn O\n9 7 16\ndirect\n0.620742 0.129494 0.251683 Li\n0.379258 0.870506 0.748317 Li\n0.129494 0.620742 0.251683 Li\n0.380253 0.380253 0.752212 Li\n0.122276 0.122276 0.256086 Li\n0.877724 0.877724 0.743914 Li\n0.870506 0.379258 0.748317 Li\n0.619747 0.619747 0.247788 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.251272 0.748728 0.500000 Mn\n0.749982 0.749982 0.499547 Mn\n0.250018 0.250018 0.500453 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.748728 0.251272 0.500000 Mn\n0.707757 0.189357 0.838137 O\n0.441506 0.941841 0.395031 O\n0.189357 0.707757 0.838137 O\n0.442159 0.442159 0.398074 O\n0.190336 0.190336 0.898896 O\n0.941768 0.941768 0.389856 O\n0.941841 0.441506 0.395031 O\n0.689653 0.689653 0.899194 O\n0.558494 0.058159 0.604969 O\n0.292243 0.810643 0.161863 O\n0.058159 0.558494 0.604969 O\n0.310347 0.310347 0.100806 O\n0.058232 0.058232 0.610144 O\n0.809664 0.809664 0.101104 O\n0.810643 0.292243 0.161863 O\n0.557841 0.557841 0.601926 O\n",
"nsites": 32,
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],
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"density": 3.9360770706450334,
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"volume": 296.59014384862814,
"volume_molar": 5.581586232140896,
"formula_full": "Li9 Mn7 O16",
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"formula_anonymous": "A7B9C16",
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