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{
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{
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"structure_string": "Zn2 Cr2 S2 F10\n1.0\n5.970665 -1.105257 0.080465\n0.614326 6.799544 1.162688\n1.889676 2.109252 6.592397\nZn Cr S F\n2 2 2 10\ndirect\n0.527563 0.347278 0.859624 Zn\n0.127411 -0.012986 0.475416 Zn\n0.043869 0.479792 0.454361 Cr\n0.029557 0.462118 -0.030769 Cr\n0.341154 0.045320 0.843124 S\n0.461595 0.144291 0.532629 S\n0.115158 0.192619 0.160724 F\n-0.073368 0.172191 0.555780 F\n0.955129 0.729019 0.772441 F\n0.187004 0.781215 0.359007 F\n0.339679 0.444040 0.344439 F\n0.706463 0.312541 0.065522 F\n0.749018 0.529373 0.560714 F\n0.358873 0.582249 0.855790 F\n0.982112 0.563906 0.178894 F\n0.080800 0.376260 0.745185 F\n",
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{
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"structure_string": "Fe2 P6 H12 O18\n1.0\n6.505436 3.219690 -1.817316\n-6.505436 3.219690 1.817316\n0.123674 0.000000 9.659753\nFe P H O\n2 6 12 18\ndirect\n0.089308 0.699125 0.643488 Fe\n0.300875 0.910692 0.143488 Fe\n0.794177 0.390033 0.066334 P\n0.609967 0.205823 0.566334 P\n0.942015 0.857718 0.321017 P\n0.142282 0.057985 0.821016 P\n0.321232 0.601717 0.442679 P\n0.398282 0.678768 0.942678 P\n0.664830 0.693554 0.544598 H\n0.702562 0.944281 0.278986 H\n0.055719 0.297438 0.778986 H\n0.399573 0.196001 0.362428 H\n0.803998 0.600427 0.862428 H\n0.306446 0.335170 0.044598 H\n0.215320 0.390947 0.391078 H\n0.353354 0.213177 0.762481 H\n0.786823 0.646645 0.262482 H\n0.723569 0.143664 0.515830 H\n0.856337 0.276430 0.015830 H\n0.609053 0.784680 0.891077 H\n0.513223 0.637086 0.570072 O\n0.362914 0.486777 0.070073 O\n0.437643 0.799736 0.321336 O\n0.200264 0.562357 0.821336 O\n0.859050 0.010836 0.253372 O\n0.989164 0.140950 0.753371 O\n0.182932 0.985609 0.276370 O\n0.014391 0.817068 0.776369 O\n0.524068 0.310850 0.432106 O\n0.937071 0.815044 0.483924 O\n0.689150 0.475932 0.932106 O\n0.604454 0.220922 0.164464 O\n0.779078 0.395546 0.664464 O\n0.405584 0.988438 0.640731 O\n0.011562 0.594416 0.140731 O\n0.136379 0.579214 0.502808 O\n0.184955 0.062929 0.983924 O\n0.420786 0.863620 0.002808 O\n",
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{
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"created_at": "2022-09-04T14:37:19.917149Z",
"updated_at": "2022-09-04T14:37:19.917172Z",
"structure_string": "Mg2 V2 S2 F10\n1.0\n5.483254 0.071706 -0.020366\n-1.001423 6.048677 0.140537\n-1.598826 -2.124742 6.795691\nMg V S F\n2 2 2 10\ndirect\n0.390946 0.589800 0.681264 Mg\n0.632302 0.464970 0.236575 Mg\n0.513202 0.954169 0.446009 V\n0.960614 0.370855 0.933435 V\n0.922459 0.069744 0.716088 S\n0.102274 0.006675 0.336458 S\n0.271905 0.346194 0.091048 F\n0.574571 0.640702 0.480817 F\n0.972170 0.634048 0.216633 F\n0.181591 0.317476 0.462960 F\n0.629016 0.235337 0.402690 F\n0.747757 0.229586 0.064278 F\n0.392562 0.907615 0.669802 F\n0.148869 0.589072 0.838170 F\n0.528241 0.789244 0.204300 F\n0.661742 0.487519 0.833226 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"V",
"S",
"F"
],
"chemical_system": "F-Mg-S-V",
"density": 2.9564044518881554,
"density_atomic": 0.07040464391696982,
"volume": 227.25773627758488,
"volume_molar": 8.553612979141091,
"formula_full": "Mg2 V2 S2 F10",
"formula_reduced": "MgVSF5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 0.3497630828125,
"spacegroup": 1
},
{
"id": "jvasp-95282",
"created_at": "2022-09-04T14:35:54.223000Z",
"updated_at": "2022-09-04T14:35:54.223020Z",
"structure_string": "Zr4 Ga2 P6 O24\n1.0\n-4.422181 -7.659440 0.000000\n-8.844359 -0.000000 0.000000\n-4.422181 -2.553147 -7.967631\nZr Ga P O\n4 2 6 24\ndirect\n0.351734 0.351733 0.944802 Zr\n0.851734 0.851733 0.444802 Zr\n0.648267 0.648267 0.055198 Zr\n0.148267 0.148266 0.555198 Zr\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.037485 0.462515 0.750000 P\n0.462516 0.750000 0.750000 P\n0.750000 0.037484 0.750000 P\n0.537485 0.250000 0.250000 P\n0.250000 0.962515 0.250000 P\n0.962515 0.537485 0.250000 P\n0.578109 0.208134 0.781624 O\n0.291866 0.921891 0.718376 O\n0.791866 0.567868 0.218376 O\n0.567868 0.421891 0.218376 O\n0.421891 0.791866 0.218376 O\n0.078109 0.932132 0.281624 O\n0.932132 0.708134 0.281624 O\n0.708134 0.078109 0.281624 O\n0.208134 0.432132 0.781624 O\n0.432132 0.578109 0.781624 O\n0.233648 0.990703 0.406029 O\n0.766353 0.009297 0.593971 O\n0.369621 0.233648 0.406029 O\n0.869621 0.490702 0.906029 O\n0.490703 0.733648 0.906029 O\n0.733648 0.869621 0.906029 O\n0.067869 0.291866 0.718376 O\n0.009298 0.630379 0.593971 O\n0.630379 0.766352 0.593971 O\n0.130379 0.509297 0.093971 O\n0.509297 0.266352 0.093971 O\n0.266352 0.130379 0.093971 O\n0.990703 0.369621 0.406029 O\n0.921891 0.067868 0.718376 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Zr",
"Ga",
"P",
"O"
],
"chemical_system": "Ga-O-P-Zr",
"density": 3.3046813705477347,
"density_atomic": 0.06669755394600198,
"volume": 539.7499288976238,
"volume_molar": 9.029027908393006,
"formula_full": "Zr4 Ga2 P6 O24",
"formula_reduced": "Zr2Ga(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy_above_hull": 3.0645155458333337,
"spacegroup": 167
}
]
}