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{
"id": "jvasp-23378",
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"updated_at": "2022-09-04T14:37:34.665317Z",
"structure_string": "Li4 Ca8 Si12\n1.0\n4.373159 0.000000 0.000000\n0.000000 10.525610 -0.000000\n0.000000 -0.000000 11.212759\nLi Ca Si\n4 8 12\ndirect\n0.500000 0.860821 0.281234 Li\n0.500000 0.139179 0.718766 Li\n0.000000 0.360821 0.218766 Li\n0.000000 0.639179 0.781234 Li\n0.000000 0.321795 0.925445 Ca\n0.500000 0.178204 0.425445 Ca\n0.500000 0.821795 0.574556 Ca\n0.000000 0.678204 0.074555 Ca\n0.000000 0.051331 0.149933 Ca\n0.500000 0.448669 0.649934 Ca\n0.500000 0.551331 0.350067 Ca\n0.000000 0.948669 0.850067 Ca\n0.500000 0.755340 0.864455 Si\n0.500000 0.890817 0.041078 Si\n0.500000 0.109183 0.958922 Si\n0.000000 0.390817 0.458922 Si\n0.000000 0.609183 0.541078 Si\n0.000000 0.967163 0.399711 Si\n0.000000 0.032837 0.600290 Si\n0.500000 0.467163 0.100289 Si\n0.500000 0.532837 0.899711 Si\n0.000000 0.255340 0.635545 Si\n0.000000 0.744660 0.364455 Si\n0.500000 0.244660 0.135545 Si\n",
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{
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"updated_at": "2022-09-04T14:37:17.424470Z",
"structure_string": "Be2 Cu1 Os1\n1.0\n-7.363108 0.000000 -4.251092\n-7.693165 -0.002367 4.822768\n-5.017642 7.565155 0.188627\nBe Cu Os\n2 1 1\ndirect\n0.748807 0.000000 0.000000 Be\n0.251193 0.000000 0.000000 Be\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Os\n",
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{
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"updated_at": "2022-09-04T14:38:00.266780Z",
"structure_string": "Mg4 I8 O24\n1.0\n5.706918 0.000000 0.000000\n0.000000 16.983640 0.000000\n0.000000 0.000000 5.324297\nMg I O\n4 8 24\ndirect\n0.170740 0.091459 0.695517 Mg\n0.329261 0.908541 0.195516 Mg\n0.670740 0.408541 0.304484 Mg\n0.829261 0.591459 0.804484 Mg\n0.766135 0.707383 0.252281 I\n0.733866 0.292617 0.752281 I\n0.647917 0.076272 0.026140 I\n0.852083 0.923728 0.526140 I\n0.266135 0.792617 0.747720 I\n0.233865 0.207383 0.247719 I\n0.147917 0.423728 0.973861 I\n0.352083 0.576272 0.473860 I\n0.511867 0.167764 0.890635 O\n0.967103 0.699827 0.982179 O\n0.890246 0.482230 0.077866 O\n0.891118 0.380682 0.621875 O\n0.829741 0.049863 0.744739 O\n0.670260 0.950137 0.244739 O\n0.608882 0.619318 0.121875 O\n0.609754 0.517770 0.577867 O\n0.532898 0.300173 0.482179 O\n0.541295 0.344518 0.978073 O\n0.488133 0.667764 0.609366 O\n0.170259 0.549863 0.755262 O\n0.467102 0.800173 0.017822 O\n0.390246 0.017770 0.922134 O\n0.391118 0.119319 0.378126 O\n0.329741 0.450137 0.255262 O\n0.958706 0.655482 0.478073 O\n0.108882 0.880682 0.878126 O\n0.109754 0.982230 0.422134 O\n0.032898 0.199827 0.517822 O\n0.041295 0.155482 0.021928 O\n0.011867 0.332236 0.109366 O\n0.458706 0.844518 0.521928 O\n-0.011867 0.832236 0.390635 O\n",
"nsites": 36,
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],
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"volume": 516.0534446332964,
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{
"id": "jvasp-104822",
"created_at": "2022-09-04T14:38:47.890934Z",
"updated_at": "2022-09-04T14:38:47.890960Z",
"structure_string": "Rb3 Y1 I6\n1.0\n7.796369 -0.000000 4.501236\n2.598790 7.350488 4.501236\n-0.000000 -0.000000 9.002472\nRb Y I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.764675 0.235325 0.235325 I\n0.235325 0.235325 0.764675 I\n0.235325 0.764676 0.764675 I\n0.235325 0.764676 0.235325 I\n0.764675 0.235325 0.764676 I\n0.764675 0.764676 0.235325 I\n",
"nsites": 10,
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"density": 3.562237110548002,
"density_atomic": 0.019383386779495856,
"volume": 515.9057141953234,
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"formula_full": "Rb3 Y1 I6",
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{
"id": "jvasp-4264",
"created_at": "2022-09-04T14:37:28.911678Z",
"updated_at": "2022-09-04T14:37:28.911734Z",
"structure_string": "Al4 Br12\n1.0\n0.000000 7.484806 -0.111218\n6.893358 0.000000 0.000000\n0.000000 -1.325558 -9.978995\nAl Br\n4 12\ndirect\n0.702299 0.096103 0.049604 Al\n0.297702 0.596103 0.450396 Al\n0.297702 0.903897 0.950396 Al\n0.702298 0.403897 0.549604 Al\n0.911650 0.911344 0.169782 Br\n0.088351 0.411344 0.330219 Br\n0.088351 0.088656 0.830219 Br\n0.911650 0.588656 0.669782 Br\n0.751132 0.410599 0.005725 Br\n0.248869 0.910599 0.494276 Br\n0.248868 0.589401 0.994276 Br\n0.751132 0.089401 0.505725 Br\n0.421905 0.071330 0.153474 Br\n0.578096 0.571330 0.346526 Br\n0.578096 0.928670 0.846526 Br\n0.421905 0.428670 0.653474 Br\n",
"nsites": 16,
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"density_atomic": 0.031014545662899726,
"volume": 515.8869703882056,
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"formula_full": "Al4 Br12",
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"spacegroup": 14
},
{
"id": "jvasp-117155",
"created_at": "2022-09-04T14:38:46.439488Z",
"updated_at": "2022-09-04T14:38:46.439503Z",
"structure_string": "K6 As6 O18\n1.0\n6.978394 -0.049816 -2.709211\n-1.859766 7.228184 0.478001\n0.000614 -0.151564 10.244130\nK As O\n6 6 18\ndirect\n0.088033 0.107626 0.834230 K\n0.911965 0.892373 0.165770 K\n0.241717 0.239122 0.501484 K\n0.758281 0.760877 0.498515 K\n0.676880 0.512069 0.820134 K\n0.323118 0.487931 0.179866 K\n0.820378 0.357670 0.195434 As\n0.179620 0.642330 0.804566 As\n0.722810 0.264018 0.474363 As\n0.461560 0.005866 0.193808 As\n0.538438 0.994134 0.806192 As\n0.277188 0.735981 0.525637 As\n0.886025 0.137691 0.539296 O\n0.002700 0.251391 0.238723 O\n-0.002701 0.748609 0.761276 O\n0.791291 0.431252 0.352770 O\n0.208707 0.568747 0.647230 O\n0.660963 0.385802 0.575326 O\n0.339035 0.614198 0.424673 O\n0.113973 0.862308 0.460704 O\n0.777193 0.045800 0.907059 O\n0.422868 0.800058 0.888052 O\n0.485027 0.125798 0.353510 O\n0.514971 0.874201 0.646490 O\n0.222805 0.954200 0.092940 O\n0.175304 0.460755 0.904892 O\n0.589130 0.845249 0.234691 O\n0.410868 0.154750 0.765309 O\n0.577130 0.199941 0.111948 O\n0.824694 0.539244 0.095108 O\n",
"nsites": 30,
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"As",
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],
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"volume": 515.5301925091449,
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{
"id": "jvasp-89018",
"created_at": "2022-09-04T14:35:50.763016Z",
"updated_at": "2022-09-04T14:35:50.763043Z",
"structure_string": "Lu8 Si8 O28\n1.0\n6.560267 -0.000000 0.000000\n0.000000 6.560267 -0.000000\n0.000000 0.000000 11.971975\nLu Si O\n8 8 28\ndirect\n0.874573 0.353312 0.134555 Lu\n0.646688 0.125427 0.365445 Lu\n0.353312 0.874573 0.865445 Lu\n0.125427 0.646688 0.634555 Lu\n0.146688 0.374573 0.384555 Lu\n0.374573 0.146688 0.615445 Lu\n0.853312 0.625427 0.884556 Lu\n0.625427 0.853312 0.115445 Lu\n0.847656 0.099500 0.878734 Si\n0.099500 0.847656 0.121266 Si\n0.599500 0.652345 0.628734 Si\n0.152344 0.900500 0.378734 Si\n0.652345 0.599500 0.371266 Si\n0.347656 0.400500 0.871267 Si\n0.900500 0.152344 0.621266 Si\n0.400500 0.347656 0.128734 Si\n0.030251 0.930302 0.875178 O\n0.969749 0.069699 0.375177 O\n0.930302 0.030251 0.124823 O\n0.430302 0.469749 0.625178 O\n0.569699 0.530252 0.125177 O\n0.469749 0.430302 0.374823 O\n0.861195 0.308848 0.952720 O\n0.186372 0.813628 0.250000 O\n0.138805 0.691152 0.452720 O\n0.308848 0.861195 0.047280 O\n0.808848 0.638806 0.702720 O\n0.191152 0.361195 0.202720 O\n0.638806 0.808848 0.297280 O\n0.361195 0.191152 0.797281 O\n0.691152 0.138805 0.547280 O\n0.664383 0.944751 0.927038 O\n0.069699 0.969749 0.624823 O\n0.335618 0.055250 0.427038 O\n0.444750 0.835618 0.677038 O\n0.555250 0.164383 0.177038 O\n0.835618 0.444750 0.322963 O\n0.164383 0.555250 0.822963 O\n0.055250 0.335618 0.572963 O\n0.813628 0.186372 0.750000 O\n0.313628 0.313628 0.000000 O\n0.686372 0.686372 0.500000 O\n0.944751 0.664383 0.072962 O\n0.530252 0.569699 0.874823 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:38:44.361853Z",
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"structure_string": "H36 C28\n1.0\n8.430374 0.000000 -3.405586\n0.000000 5.243231 0.000000\n-0.117156 0.000000 11.703117\nH C\n36 28\ndirect\n0.480407 0.248953 0.427571 H\n0.851711 0.693579 0.606665 H\n0.148289 0.306421 0.393334 H\n0.148288 0.193579 0.893334 H\n0.851711 0.806421 0.106665 H\n0.740240 0.885518 0.468987 H\n0.259759 0.114482 0.531013 H\n0.259760 0.385518 0.031013 H\n0.740240 0.614482 0.968987 H\n0.045493 0.058519 0.691704 H\n0.954506 0.941481 0.308296 H\n0.954506 0.558519 0.808296 H\n0.935314 0.247472 0.553133 H\n0.064685 0.752527 0.446867 H\n0.064685 0.747472 0.946867 H\n0.935314 0.252527 0.053133 H\n0.879813 0.380239 0.355564 H\n0.120186 0.619761 0.644436 H\n0.045493 0.441481 0.191704 H\n0.879813 0.119761 0.855564 H\n0.120186 0.880239 0.144436 H\n0.519592 0.751047 0.572429 H\n0.519592 0.748953 0.072429 H\n0.635332 0.468922 0.452439 H\n0.364668 0.531078 0.547561 H\n0.364668 0.968922 0.047561 H\n0.635331 0.031078 0.952439 H\n0.480407 0.251047 0.927571 H\n0.436811 0.653021 0.233612 H\n0.436811 0.846979 0.733612 H\n0.563188 0.153021 0.266388 H\n0.737004 0.868343 0.795728 H\n0.262995 0.131657 0.204271 H\n0.262995 0.368343 0.704271 H\n0.563188 0.346979 0.766388 H\n0.737004 0.631657 0.295728 H\n0.773153 0.441060 0.276563 C\n0.783624 0.083006 0.647541 C\n0.216376 0.916994 0.352458 C\n0.216375 0.583006 0.852458 C\n0.783624 0.416994 0.147541 C\n0.184472 0.382713 0.932585 C\n0.184472 0.117287 0.432585 C\n0.815527 0.617287 0.067414 C\n0.931076 0.101107 0.617909 C\n0.226846 0.558940 0.723437 C\n0.068924 0.898893 0.382091 C\n0.815527 0.882712 0.567414 C\n0.226846 0.941060 0.223437 C\n0.353344 0.734660 0.387161 C\n0.638674 0.246146 0.225802 C\n0.361325 0.753854 0.774198 C\n0.361326 0.746146 0.274198 C\n0.638673 0.253854 0.725802 C\n0.646655 0.234660 0.112839 C\n0.353344 0.765340 0.887161 C\n0.646655 0.265340 0.612839 C\n0.553830 0.106614 0.993618 C\n0.446169 0.893386 0.006382 C\n0.446169 0.606614 0.506382 C\n0.553831 0.393386 0.493618 C\n0.068923 0.601107 0.882091 C\n0.773153 0.058940 0.776563 C\n0.931076 0.398893 0.117909 C\n",
"nsites": 64,
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},
{
"id": "jvasp-106459",
"created_at": "2022-09-04T14:36:48.414472Z",
"updated_at": "2022-09-04T14:36:48.414485Z",
"structure_string": "K2 Rb1 Y1 I6\n1.0\n7.792169 -0.000000 4.498811\n2.597390 7.346528 4.498811\n-0.000000 -0.000000 8.997622\nK Rb Y I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.764617 0.235384 0.235383 I\n0.235383 0.235384 0.764616 I\n0.235383 0.764617 0.764616 I\n0.235383 0.764617 0.235383 I\n0.764617 0.235384 0.764616 I\n0.764617 0.764617 0.235383 I\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.2690198087065654,
"density_atomic": 0.01941474785727186,
"volume": 515.0723601210441,
"volume_molar": 31.018382542343378,
"formula_full": "K2 Rb1 Y1 I6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-12480",
"created_at": "2022-09-04T14:38:11.053355Z",
"updated_at": "2022-09-04T14:38:11.053378Z",
"structure_string": "Rb2 Pb4 Br10\n1.0\n7.565556 0.000000 -3.796652\n-1.905289 7.321716 -3.796652\n-0.041312 -0.053439 9.353913\nRb Pb Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750001 0.750000 0.500001 Rb\n0.336743 0.163257 0.000000 Pb\n0.163257 0.663257 0.000000 Pb\n0.663257 0.836744 0.000001 Pb\n0.836744 0.336743 0.000001 Pb\n0.208721 0.708721 0.724519 Br\n0.484203 0.984204 0.275482 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.791279 0.291279 0.275481 Br\n0.984204 0.791279 0.275482 Br\n0.291279 0.484203 0.275481 Br\n0.015797 0.208721 0.724519 Br\n0.515797 0.015797 0.724519 Br\n0.708722 0.515797 0.724520 Br\n",
"nsites": 16,
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"elements": [
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"formula_full": "Rb2 Pb4 Br10",
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},
{
"id": "jvasp-116986",
"created_at": "2022-09-04T14:38:44.904515Z",
"updated_at": "2022-09-04T14:38:44.904550Z",
"structure_string": "Er12 Ni4 Ge8\n1.0\n4.128498 -0.000000 0.000000\n0.000000 11.089580 0.000000\n0.000000 -0.000000 11.237167\nEr Ni Ge\n12 4 8\ndirect\n0.250000 0.372134 0.056121 Er\n0.750000 0.942597 0.120333 Er\n0.750000 0.557404 0.620333 Er\n0.250000 0.442597 0.379667 Er\n0.250000 0.801911 0.720948 Er\n0.750000 0.198089 0.279052 Er\n0.250000 0.057404 0.879667 Er\n0.250000 0.698089 0.220948 Er\n0.250000 0.127866 0.556122 Er\n0.750000 0.872134 0.443879 Er\n0.750000 0.627866 0.943879 Er\n0.750000 0.301911 0.779052 Er\n0.750000 0.632226 0.370398 Ni\n0.250000 0.367774 0.629602 Ni\n0.250000 0.132226 0.129602 Ni\n0.750000 0.867774 0.870398 Ni\n0.750000 0.501837 0.190261 Ge\n0.250000 0.687504 0.484951 Ge\n0.750000 0.312496 0.515049 Ge\n0.750000 0.187504 0.015049 Ge\n0.250000 0.812496 0.984951 Ge\n0.250000 0.001837 0.309740 Ge\n0.750000 0.998163 0.690261 Ge\n0.250000 0.498163 0.809740 Ge\n",
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"elements": [
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],
"chemical_system": "Er-Ge-Ni",
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"density_atomic": 0.04664952540758246,
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"formula_full": "Er12 Ni4 Ge8",
"formula_reduced": "Er3NiGe2",
"formula_anonymous": "AB2C3",
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"spacegroup": 62
},
{
"id": "jvasp-97864",
"created_at": "2022-09-04T14:35:57.806301Z",
"updated_at": "2022-09-04T14:35:57.806320Z",
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"formula_full": "Ca1 Zr4 P6 O24",
"formula_reduced": "CaZr4(PO4)6",
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}