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{
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{
"id": "mp-1185143",
"created_at": "2022-09-04T14:44:30.890220Z",
"structure_string": "La2 Cd1 Hg1\n1.0\n0.000000 3.931128 3.931128\n3.931128 0.000000 3.931128\n3.931128 3.931128 0.000000\nLa Cd Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-1362245",
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"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.321489 0.000000 0.000000\n-4.015948 7.289562 0.000000\n-0.022514 -4.472539 7.627707\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.312117 0.251157 0.139792 Li\n0.738237 0.810521 0.362774 Li\n0.269046 0.075330 0.861304 Li\n0.698201 0.757429 0.877792 Li\n0.854958 0.145974 0.569104 Mn\n0.148681 0.855349 0.438130 Mn\n0.346142 0.647864 0.046575 V\n0.661739 0.352802 0.957465 V\n0.456763 0.951562 0.249966 P\n0.740055 0.534958 0.246178 P\n0.037633 0.251561 0.259883 P\n0.965456 0.751097 0.750051 P\n0.261612 0.464035 0.759145 P\n0.536565 0.043121 0.747640 P\n0.465426 0.155373 0.094414 O\n0.259305 0.881783 0.272792 O\n0.467555 0.811389 0.187945 O\n0.519261 0.494698 0.195120 O\n0.775209 0.536164 0.089423 O\n0.833833 0.222417 0.124117 O\n0.626635 0.962886 0.410039 O\n0.852219 0.733932 0.267557 O\n0.783807 0.370630 0.416330 O\n0.171100 0.462316 0.187582 O\n0.113663 0.110653 0.266266 O\n0.023490 0.207945 0.437225 O\n0.972736 0.796377 0.567392 O\n0.880406 0.886646 0.740157 O\n0.837287 0.536962 0.816112 O\n0.215077 0.624436 0.587186 O\n0.142397 0.260209 0.749741 O\n0.379045 0.032476 0.581339 O\n0.168732 0.794813 0.880565 O\n0.231364 0.472588 0.913244 O\n0.481411 0.494871 0.810299 O\n0.528242 0.172599 0.821764 O\n0.737989 0.109376 0.733390 O\n0.514375 0.829748 0.896279 O\n",
"nsites": 38,
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"elements": [
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],
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"volume": 462.6967828804263,
"volume_molar": 7.332697778171279,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -130.65038411,
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"spacegroup": 1
},
{
"id": "mp-1073911",
"created_at": "2022-09-04T14:44:30.907332Z",
"structure_string": "Mg12 Si10\n1.0\n4.151832 0.000000 0.000000\n0.000000 7.068238 0.000000\n0.000000 0.801114 14.010850\nMg Si\n12 10\ndirect\n0.500000 0.613702 0.953314 Mg\n0.500000 0.243089 0.519560 Mg\n0.000000 0.771202 0.284289 Mg\n0.500000 0.013136 0.772787 Mg\n0.500000 0.516125 0.707987 Mg\n0.500000 0.475185 0.207945 Mg\n0.000000 0.978565 0.457136 Mg\n0.000000 0.556508 0.540665 Mg\n0.000000 0.334095 0.839399 Mg\n0.500000 0.960148 0.126447 Mg\n0.000000 0.326789 0.059086 Mg\n0.000000 0.951322 0.954230 Mg\n0.500000 0.810882 0.569995 Si\n0.500000 0.612168 0.401442 Si\n0.000000 0.690374 0.099253 Si\n0.000000 0.711349 0.815099 Si\n0.000000 0.230156 0.657168 Si\n0.000000 0.377721 0.369391 Si\n0.000000 0.173858 0.234816 Si\n0.000000 0.879069 0.660733 Si\n0.500000 0.207063 0.951247 Si\n0.500000 0.063807 0.321530 Si\n",
"nsites": 22,
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"elements": [
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"density": 2.3121741807542904,
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"volume": 411.16431955154934,
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"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
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"updated_at": "2021-11-28T01:36:46.519000Z",
"spacegroup": 6
},
{
"id": "mp-1102068",
"created_at": "2022-09-04T14:44:30.931016Z",
"structure_string": "Dy4 As4 Pd4\n1.0\n4.149238 0.000000 0.000000\n0.000000 7.053472 0.000000\n0.000000 0.000000 7.958794\nDy As Pd\n4 4 4\ndirect\n0.250000 0.529786 0.308577 Dy\n0.250000 0.029786 0.191423 Dy\n0.750000 0.470214 0.691423 Dy\n0.750000 0.970214 0.808577 Dy\n0.250000 0.249924 0.880141 As\n0.250000 0.749924 0.619859 As\n0.750000 0.750076 0.119859 As\n0.750000 0.250076 0.380141 As\n0.250000 0.644836 0.937185 Pd\n0.250000 0.144836 0.562815 Pd\n0.750000 0.355164 0.062815 Pd\n0.750000 0.855164 0.437185 Pd\n",
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"elements": [
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],
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"density": 9.805030538897501,
"density_atomic": 0.05151843821260564,
"volume": 232.92631563244507,
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"formula_full": "Dy4 As4 Pd4",
"formula_reduced": "DyAsPd",
"formula_anonymous": "ABC",
"energy": -72.11810184,
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"updated_at": "2021-11-28T01:36:41.309000Z",
"spacegroup": 62
},
{
"id": "mp-1212251",
"created_at": "2022-09-04T14:44:31.017659Z",
"structure_string": "Hf8 Mo2\n1.0\n-4.937460 -4.937460 0.000000\n-4.937460 0.000000 -4.937460\n0.000000 -4.937460 -4.937460\nHf Mo\n8 2\ndirect\n0.605809 0.605809 0.605809 Hf\n0.182572 0.605809 0.605809 Hf\n0.605809 0.182572 0.605809 Hf\n0.567428 0.144191 0.144191 Hf\n0.144191 0.144191 0.144191 Hf\n0.605809 0.605809 0.182572 Hf\n0.144191 0.567428 0.144191 Hf\n0.144191 0.144191 0.567428 Hf\n0.000000 0.000000 0.000000 Mo\n0.750000 0.750000 0.750000 Mo\n",
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"elements": [
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"Mo"
],
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"formula_full": "Hf8 Mo2",
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"formula_anonymous": "AB4",
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"updated_at": "2021-11-28T01:36:42.170000Z",
"spacegroup": 227
},
{
"id": "mp-1212713",
"created_at": "2022-09-04T14:44:31.076685Z",
"structure_string": "Fe6 B14 Br2 O26\n1.0\n0.000000 6.140743 6.140743\n6.140743 0.000000 6.140743\n6.140743 6.140743 0.000000\nFe B Br O\n6 14 2 26\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.079496 0.079496 0.079496 B\n0.079496 0.079496 0.761511 B\n0.079496 0.761511 0.079496 B\n0.579496 0.579496 0.579496 B\n0.761511 0.079496 0.079496 B\n0.579496 0.579496 0.261511 B\n0.261511 0.579496 0.579496 B\n0.579496 0.261511 0.579496 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.750000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.250000 0.750000 B\n0.250000 0.250000 0.750000 B\n0.750000 0.750000 0.250000 B\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n0.254568 0.105080 0.936018 O\n0.105080 0.254568 0.704335 O\n0.936018 0.704335 0.254568 O\n0.936018 0.254568 0.105080 O\n0.605080 0.754568 0.436018 O\n0.704335 0.936018 0.105080 O\n0.704335 0.105080 0.254568 O\n0.754568 0.605080 0.204335 O\n0.254568 0.936018 0.704335 O\n0.204335 0.436018 0.754568 O\n0.105080 0.704335 0.936018 O\n0.436018 0.204335 0.605080 O\n0.105080 0.936018 0.254568 O\n0.754568 0.436018 0.605080 O\n0.704335 0.254568 0.936018 O\n0.436018 0.754568 0.204335 O\n0.936018 0.105080 0.704335 O\n0.204335 0.605080 0.436018 O\n0.254568 0.704335 0.105080 O\n0.605080 0.204335 0.754568 O\n0.436018 0.605080 0.754568 O\n0.204335 0.754568 0.605080 O\n0.605080 0.436018 0.204335 O\n0.754568 0.204335 0.436018 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 48,
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"elements": [
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"density_atomic": 0.10364502871472371,
"volume": 463.1191731551054,
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"formula_full": "Fe6 B14 Br2 O26",
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"energy": -395.09272928,
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"spacegroup": 219
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{
"id": "mp-774458",
"created_at": "2022-09-04T14:44:31.096865Z",
"structure_string": "Li8 Mn2 V6 P16 O56\n1.0\n8.279049 0.000000 0.000000\n0.000000 4.872657 0.000000\n0.000000 0.602794 26.707817\nLi Mn V P O\n8 2 6 16 56\ndirect\n0.362616 0.161981 0.080921 Li\n0.362693 0.161903 0.580542 Li\n0.862768 0.338030 0.169345 Li\n0.862494 0.336782 0.668716 Li\n0.362768 0.661970 0.830655 Li\n0.362494 0.663218 0.331284 Li\n0.862616 0.838019 0.919079 Li\n0.862693 0.838097 0.419458 Li\n0.999212 0.149321 0.567446 Mn\n0.499212 0.850679 0.432554 Mn\n0.999741 0.148691 0.067829 V\n0.499760 0.351234 0.182221 V\n0.499388 0.351654 0.682091 V\n0.999760 0.648766 0.817779 V\n0.999388 0.648346 0.317909 V\n0.499741 0.851309 0.932171 V\n0.180292 0.139393 0.880531 P\n0.783367 0.169767 0.771422 P\n0.180036 0.138886 0.379770 P\n0.784146 0.169376 0.271542 P\n0.283856 0.330420 0.978530 P\n0.680373 0.360753 0.869488 P\n0.285749 0.332203 0.477908 P\n0.678695 0.359516 0.369675 P\n0.180373 0.639247 0.130512 P\n0.783856 0.669580 0.021470 P\n0.178695 0.640484 0.630325 P\n0.785750 0.667797 0.522092 P\n0.283367 0.830233 0.228578 P\n0.680292 0.860607 0.119469 P\n0.284146 0.830624 0.728458 P\n0.680036 0.861114 0.620230 P\n0.843849 0.005033 0.123451 O\n0.538295 0.054280 0.129435 O\n0.677770 0.094374 0.901412 O\n0.842355 0.002327 0.625647 O\n0.536181 0.053055 0.629415 O\n0.433645 0.143750 0.979338 O\n0.677168 0.093201 0.401916 O\n0.323749 0.124563 0.212696 O\n0.152801 0.218865 0.938289 O\n0.435454 0.143576 0.478811 O\n0.696337 0.188220 0.221301 O\n0.324406 0.124513 0.712964 O\n0.652612 0.281202 0.811912 O\n0.154513 0.219849 0.437915 O\n0.695359 0.188668 0.721570 O\n0.196220 0.311966 0.028628 O\n0.933550 0.355662 0.770745 O\n0.652344 0.280668 0.311696 O\n0.824102 0.375386 0.037135 O\n0.200922 0.318146 0.528332 O\n0.178106 0.405575 0.848739 O\n0.933326 0.356682 0.270650 O\n0.826006 0.369740 0.537222 O\n0.175422 0.408240 0.348606 O\n0.038115 0.445711 0.120457 O\n0.843813 0.504947 0.873567 O\n0.343813 0.495053 0.126433 O\n0.036780 0.446003 0.620397 O\n0.538115 0.554289 0.879543 O\n0.842771 0.503367 0.373498 O\n0.342771 0.496633 0.626502 O\n0.536780 0.553997 0.379603 O\n0.678106 0.594425 0.151261 O\n0.324102 0.624614 0.962865 O\n0.433550 0.644338 0.229255 O\n0.675422 0.591760 0.651394 O\n0.696220 0.688034 0.971372 O\n0.326006 0.630260 0.462778 O\n0.152612 0.718798 0.188088 O\n0.433326 0.643318 0.729350 O\n0.700922 0.681854 0.471668 O\n0.196337 0.811780 0.778699 O\n0.652801 0.781135 0.061711 O\n0.152344 0.719332 0.688304 O\n0.823749 0.875437 0.787304 O\n0.195359 0.811332 0.278430 O\n0.933645 0.856250 0.020662 O\n0.654513 0.780151 0.562085 O\n0.824406 0.875487 0.287036 O\n0.177770 0.905626 0.098588 O\n0.935454 0.856424 0.521189 O\n0.038295 0.945720 0.870565 O\n0.343849 0.994967 0.876549 O\n0.177168 0.906799 0.598084 O\n0.036181 0.946945 0.370585 O\n0.342355 0.997673 0.374353 O\n",
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"formula_full": "Li8 Mn2 V6 P16 O56",
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{
"id": "mp-772873",
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"structure_string": "V4 Ni2 P6 O24\n1.0\n8.473558 -0.099294 -0.070086\n4.181570 7.370585 -0.070086\n4.181570 2.402615 6.968347\nV Ni P O\n4 2 6 24\ndirect\n0.142030 0.142030 0.142030 V\n0.357970 0.357970 0.357970 V\n0.642030 0.642030 0.642030 V\n0.857970 0.857970 0.857970 V\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.043670 0.750000 0.456330 P\n0.456330 0.043670 0.750000 P\n0.750000 0.456330 0.043670 P\n0.250000 0.543670 0.956330 P\n0.543670 0.956330 0.250000 P\n0.956330 0.250000 0.543670 P\n0.114643 0.315967 0.504163 O\n0.315967 0.504163 0.114643 O\n0.059006 0.909944 0.257740 O\n0.504163 0.114643 0.315967 O\n0.004163 0.815967 0.614643 O\n0.242260 0.590056 0.440994 O\n0.257740 0.059006 0.909944 O\n0.440994 0.242260 0.590056 O\n0.184033 0.385357 0.995837 O\n0.590056 0.440994 0.242260 O\n0.090056 0.742260 0.940994 O\n0.385357 0.995837 0.184033 O\n0.614643 0.004163 0.815967 O\n0.909944 0.257740 0.059006 O\n0.409944 0.559006 0.757740 O\n0.815967 0.614643 0.004163 O\n0.559006 0.757740 0.409944 O\n0.742260 0.940994 0.090056 O\n0.757740 0.409944 0.559006 O\n0.995837 0.184033 0.385357 O\n0.495837 0.885357 0.684033 O\n0.940994 0.090056 0.742260 O\n0.684033 0.495837 0.885357 O\n0.885357 0.684033 0.495837 O\n",
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