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{
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"structure_string": "Co4 Te2 Cl4 O6\n1.0\n6.680461 0.000000 0.000000\n-0.000000 4.902350 1.281448\n-0.000000 0.046885 8.008746\nCo Te Cl O\n4 2 4 6\ndirect\n0.250000 0.747626 0.803016 Co\n0.750000 0.252373 0.196984 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.750000 0.602366 0.735350 Te\n0.250000 0.397632 0.264651 Te\n0.250000 0.840123 0.499568 Cl\n0.250000 0.266627 0.793854 Cl\n0.750000 0.733372 0.206147 Cl\n0.750000 0.159876 0.500433 Cl\n0.038574 0.235445 0.163220 O\n0.538574 0.764553 0.836781 O\n0.961426 0.764553 0.836781 O\n0.750000 0.256739 0.922147 O\n0.250000 0.743260 0.077854 O\n0.461426 0.235445 0.163220 O\n",
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"structure_string": "Co1 Sn3 P4 O16\n1.0\n4.984988 0.047410 -0.000236\n-0.022200 10.009237 -0.000167\n0.000526 0.000098 6.050121\nCo Sn P O\n1 3 4 16\ndirect\n0.105540 0.723050 0.750011 Co\n0.405871 0.217066 0.749982 Sn\n0.599363 0.783235 0.250001 Sn\n0.903348 0.288306 0.249942 Sn\n0.168031 0.599685 0.250023 P\n0.383589 0.072027 0.250000 P\n0.631402 0.911938 0.749999 P\n0.815142 0.417308 0.749980 P\n0.638984 0.355850 0.555808 O\n0.859624 0.625391 0.249996 O\n0.685471 0.079608 0.250016 O\n0.782298 0.843679 0.951910 O\n0.782291 0.843678 0.548080 O\n0.691119 0.065464 0.749997 O\n0.297094 0.923899 0.250009 O\n0.094770 0.349114 0.750049 O\n0.248918 0.144911 0.045561 O\n0.332275 0.888997 0.750015 O\n0.638878 0.355884 0.944130 O\n0.308390 0.673444 0.451192 O\n0.308414 0.673422 0.048833 O\n0.226061 0.452546 0.250069 O\n0.248879 0.144928 0.454421 O\n0.844261 0.566573 0.749963 O\n",
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{
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"structure_string": "Co1 Si1 Cu2 S4\n1.0\n4.734308 -0.000000 -2.151971\n-0.978174 4.632154 -2.151971\n0.055151 0.068014 6.405027\nCo Si Cu S\n1 1 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500001 0.500000 0.000000 Si\n0.750000 0.249999 0.500000 Cu\n0.250000 0.749999 0.500000 Cu\n0.138810 0.621944 0.760755 S\n0.621945 0.138809 0.760755 S\n0.861192 0.861190 0.239246 S\n0.378055 0.378054 0.239246 S\n",
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{
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"updated_at": "2022-09-04T14:35:58.415491Z",
"structure_string": "Co5 Se4 Cl2 O12\n1.0\n6.255864 -0.067270 1.942198\n0.298821 6.925413 3.075672\n0.131072 -0.081947 7.763445\nCo Se Cl O\n5 4 2 12\ndirect\n0.117604 0.697251 0.429543 Co\n0.882395 0.302748 0.570457 Co\n0.000000 0.000000 0.000000 Co\n0.676405 0.123164 0.349579 Co\n0.323594 0.876835 0.650421 Co\n0.656264 0.684407 0.315959 Se\n0.343734 0.315591 0.684041 Se\n0.783988 0.830211 0.786282 Se\n0.216011 0.169788 0.213718 Se\n0.189127 0.671415 0.007233 Cl\n0.810872 0.328584 0.992767 Cl\n0.417156 0.693521 0.492849 O\n0.734836 0.923230 0.217271 O\n0.172757 0.950158 0.203221 O\n0.359203 0.106491 0.384259 O\n0.163783 0.413595 0.540194 O\n0.582843 0.306478 0.507151 O\n0.836216 0.586404 0.459806 O\n0.958630 0.196206 0.364077 O\n0.827242 0.049841 0.796779 O\n0.041369 0.803793 0.635923 O\n0.265163 0.076769 0.782729 O\n0.640796 0.893508 0.615741 O\n",
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{
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"created_at": "2022-09-04T14:38:50.180430Z",
"updated_at": "2022-09-04T14:38:50.180455Z",
"structure_string": "Co3 Sb1 P4 O16\n1.0\n5.759717 -0.000000 0.000000\n0.000000 4.735011 -0.027772\n-0.000000 -0.085290 9.732297\nCo Sb P O\n3 1 4 16\ndirect\n-0.000000 0.059961 0.268830 Co\n-0.000000 0.433582 0.776314 Co\n0.500000 0.586540 0.233897 Co\n0.500000 0.933681 0.714953 Sb\n0.500000 0.134938 0.406513 P\n0.500000 0.366426 0.917792 P\n-0.000000 0.619181 0.096114 P\n-0.000000 0.878614 0.573822 P\n0.792507 0.717833 0.653625 O\n0.500000 0.814729 0.404839 O\n0.500000 0.683961 0.882107 O\n0.207043 0.783579 0.170750 O\n0.792957 0.783579 0.170750 O\n-0.000000 0.671011 0.941286 O\n0.500000 0.328082 0.069165 O\n-0.000000 0.188368 0.610240 O\n0.293209 0.208351 0.838286 O\n-0.000000 0.299653 0.115762 O\n0.207493 0.717833 0.653625 O\n0.715274 0.274775 0.337381 O\n0.284727 0.274775 0.337381 O\n0.500000 0.225232 0.565513 O\n0.706792 0.208351 0.838286 O\n-0.000000 0.806959 0.422775 O\n",
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{
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"created_at": "2022-09-04T14:37:06.734077Z",
"updated_at": "2022-09-04T14:37:06.734102Z",
"structure_string": "Co2 Sb4 Br4 O6\n1.0\n5.255174 -0.022902 0.030896\n0.992398 8.015466 0.061895\n1.123839 0.250242 7.875437\nCo Sb Br O\n2 4 4 6\ndirect\n0.528607 0.286518 0.483170 Co\n0.471392 0.713482 0.516830 Co\n0.100580 0.033715 0.299423 Sb\n0.073935 0.481887 0.291736 Sb\n0.899419 0.966285 0.700577 Sb\n0.926065 0.518113 0.708264 Sb\n0.649150 0.788383 0.213056 Br\n0.350849 0.211617 0.786945 Br\n0.752465 0.305424 0.124004 Br\n0.247535 0.694577 0.875997 Br\n0.216653 0.914011 0.517692 O\n0.770059 0.752700 0.637586 O\n0.765295 0.465805 0.484864 O\n0.234705 0.534195 0.515137 O\n0.783346 0.085989 0.482308 O\n0.229941 0.247301 0.362414 O\n",
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{
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{
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"structure_string": "Co4 P12 N4 O36\n1.0\n4.845133 -0.000000 0.000000\n0.000000 11.612820 0.000000\n0.000000 0.000000 12.787716\nCo P N O\n4 12 4 36\ndirect\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.511998 0.577517 0.630642 P\n0.488001 0.077517 0.869358 P\n0.511998 0.922483 0.369358 P\n0.511998 0.577517 0.869358 P\n0.488001 0.422483 0.369358 P\n0.488001 0.077517 0.630642 P\n0.488001 0.422483 0.130642 P\n0.764344 0.250000 0.000000 P\n0.235656 0.750000 0.500000 P\n0.235656 0.750000 0.000000 P\n0.764344 0.250000 0.500000 P\n0.511998 0.922483 0.130642 P\n0.878138 0.803033 0.750000 N\n0.121862 0.196967 0.250000 N\n0.121862 0.303033 0.750000 N\n0.878138 0.696967 0.250000 N\n0.180909 0.442915 0.376596 O\n0.819090 0.557085 0.876596 O\n0.819090 0.942915 0.376596 O\n0.180909 0.057085 0.876596 O\n0.819090 0.557085 0.623405 O\n0.180909 0.442915 0.123405 O\n0.673550 0.987315 0.583281 O\n0.326450 0.012685 0.083280 O\n0.673550 0.512685 0.416720 O\n0.326450 0.012685 0.416720 O\n0.673550 0.987315 0.916720 O\n0.326450 0.487315 0.583281 O\n0.673550 0.512685 0.083280 O\n0.566842 0.094927 0.750000 O\n0.433158 0.905073 0.250000 O\n0.326450 0.487315 0.916720 O\n0.819090 0.942915 0.123405 O\n0.557747 0.295618 0.088384 O\n0.923426 0.151546 0.046442 O\n0.557747 0.204382 0.588384 O\n0.442253 0.795618 0.088384 O\n0.557747 0.295618 0.411616 O\n0.442253 0.704382 0.911616 O\n0.442253 0.795618 0.411616 O\n0.557747 0.204382 0.911616 O\n0.442253 0.704382 0.588384 O\n0.566842 0.405073 0.250000 O\n0.923426 0.348454 0.546442 O\n0.076573 0.651546 0.046442 O\n0.923426 0.151546 0.453558 O\n0.076573 0.848454 0.953558 O\n0.076573 0.651546 0.453558 O\n0.923426 0.348454 0.953558 O\n0.076573 0.848454 0.546442 O\n0.180909 0.057085 0.623405 O\n0.433158 0.594927 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:38:42.256000Z",
"updated_at": "2022-09-04T14:38:42.256027Z",
"structure_string": "Co2 Ni4 P4 O16\n1.0\n4.707140 0.001890 0.004292\n-0.002263 5.846887 -0.114735\n-0.009208 -0.069963 10.173873\nCo Ni P O\n2 4 4 16\ndirect\n0.517275 0.238955 0.775738 Co\n0.017269 0.761041 0.724263 Co\n0.500504 0.501808 0.498769 Ni\n0.000477 0.498192 0.001233 Ni\n0.485602 0.755868 0.225732 Ni\n0.985598 0.244139 0.274268 Ni\n0.423493 0.248397 0.096217 P\n0.923517 0.751607 0.403780 P\n0.076032 0.253824 0.593500 P\n0.576005 0.746174 0.906498 P\n0.197614 0.055835 0.675594 O\n0.250977 0.732009 0.900276 O\n0.751006 0.267993 0.599725 O\n0.298805 0.048808 0.174100 O\n0.798826 0.951190 0.325896 O\n0.697595 0.944161 0.824404 O\n0.194726 0.252665 0.451361 O\n0.766178 0.533569 0.336835 O\n0.808581 0.747511 0.546903 O\n0.308554 0.252495 0.953095 O\n0.266160 0.466436 0.163166 O\n0.249109 0.735176 0.398403 O\n0.731140 0.529217 0.839156 O\n0.231167 0.470782 0.660841 O\n0.694702 0.747332 0.048636 O\n0.749086 0.264829 0.101597 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Ni-O-P",
"density": 4.344720665371773,
"density_atomic": 0.09286742406460714,
"volume": 279.9690016373449,
"volume_molar": 6.484664370372159,
"formula_full": "Co2 Ni4 P4 O16",
"formula_reduced": "CoNi2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.7680326692307693,
"spacegroup": 4
}
]
}