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{
"id": "jvasp-3030",
"created_at": "2022-09-04T14:36:54.278407Z",
"updated_at": "2022-09-04T14:36:54.278417Z",
"structure_string": "K4 P2 Au2\n1.0\n6.104464 0.009580 0.000000\n-1.658141 5.874958 0.000000\n0.000000 0.000000 6.215611\nK P Au\n4 2 2\ndirect\n0.973439 0.319768 0.750000 K\n0.026561 0.680232 0.250000 K\n0.680232 0.026560 0.250000 K\n0.319768 0.973440 0.750000 K\n0.246626 0.246626 0.250000 P\n0.753374 0.753374 0.750000 P\n0.500000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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{
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"updated_at": "2022-09-04T14:36:09.904264Z",
"structure_string": "Tl4 Fe4 O12\n1.0\n5.388208 -0.000000 0.000000\n-0.000000 5.410033 0.000000\n0.000000 0.000000 7.650446\nTl Fe O\n4 4 12\ndirect\n0.992513 0.028892 0.250000 Tl\n0.492512 0.471107 0.750000 Tl\n0.507488 0.528892 0.250000 Tl\n0.007488 0.971107 0.750000 Tl\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.784850 0.782789 0.045800 O\n0.284850 0.717210 0.954201 O\n0.284850 0.717210 0.545800 O\n0.784850 0.782789 0.454200 O\n0.215151 0.217210 0.954201 O\n0.587187 0.018749 0.750000 O\n0.912814 0.518749 0.750000 O\n0.412813 0.981250 0.250000 O\n0.215151 0.217210 0.545800 O\n0.087187 0.481250 0.250000 O\n0.715151 0.282789 0.045800 O\n0.715151 0.282789 0.454200 O\n",
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"volume": 223.01343171596812,
"volume_molar": 6.715091385821042,
"formula_full": "Tl4 Fe4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-3045",
"created_at": "2022-09-04T14:36:59.210306Z",
"updated_at": "2022-09-04T14:36:59.210321Z",
"structure_string": "K4 Ag2 P2\n1.0\n5.949325 0.000000 0.000000\n0.000000 6.033710 -1.473778\n0.000000 0.008299 6.211088\nK Ag P\n4 2 2\ndirect\n0.749999 0.312209 0.968548 K\n0.749999 0.968548 0.312209 K\n0.250000 0.687791 0.031452 K\n0.250000 0.031452 0.687791 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.749999 0.756577 0.756576 P\n0.250000 0.243424 0.243424 P\n",
"nsites": 8,
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"density_atomic": 0.035869759224484064,
"volume": 223.02909673671135,
"volume_molar": 16.788907676551652,
"formula_full": "K4 Ag2 P2",
"formula_reduced": "K2AgP",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-10749",
"created_at": "2022-09-04T14:37:07.064475Z",
"updated_at": "2022-09-04T14:37:07.064487Z",
"structure_string": "Ca3 Mn2 Sb2 O12\n1.0\n0.000000 5.351631 0.004136\n7.705238 0.000000 0.000000\n0.000000 -0.031712 -5.408690\nCa Mn Sb O\n3 2 2 12\ndirect\n0.557748 0.000000 0.489291 Ca\n0.450046 0.500000 0.508711 Ca\n0.958997 0.500000 0.992487 Ca\n0.999557 0.757533 0.498262 Mn\n0.999557 0.242467 0.498262 Mn\n0.491154 0.757525 0.000898 Sb\n0.491154 0.242476 0.000898 Sb\n0.304154 0.780027 0.317094 O\n0.990292 0.000000 0.578786 O\n0.709713 0.290426 0.705411 O\n0.518901 0.500000 0.080970 O\n0.794960 0.206089 0.214041 O\n0.304154 0.219973 0.317094 O\n0.794960 0.793911 0.214041 O\n0.462878 0.000000 0.902971 O\n0.208425 0.307467 0.781476 O\n0.709713 0.709575 0.705411 O\n0.208425 0.692533 0.781476 O\n0.006278 0.500000 0.418865 O\n",
"nsites": 19,
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"elements": [
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"O"
],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.95581407486122,
"density_atomic": 0.08519051816875241,
"volume": 223.0295155895546,
"volume_molar": 7.069027034289011,
"formula_full": "Ca3 Mn2 Sb2 O12",
"formula_reduced": "Ca3Mn2(SbO6)2",
"formula_anonymous": "A2B2C3D12",
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},
{
"id": "jvasp-21249",
"created_at": "2022-09-04T14:37:56.485982Z",
"updated_at": "2022-09-04T14:37:56.486003Z",
"structure_string": "Mg4 Ge4 O12\n1.0\n5.164446 -0.032690 0.730838\n0.871541 6.529512 0.474538\n-0.037173 0.011109 6.604376\nMg Ge O\n4 4 12\ndirect\n0.250000 0.729990 0.270010 Mg\n0.750001 0.270009 0.729991 Mg\n0.250001 0.091914 0.908087 Mg\n0.750001 0.908086 0.091914 Mg\n0.290272 0.204989 0.396169 Ge\n0.709730 0.795011 0.603832 Ge\n0.790272 0.396169 0.204989 Ge\n0.209729 0.603831 0.795012 Ge\n0.370282 0.024898 0.205365 O\n0.129719 0.794635 0.975103 O\n0.600607 0.291023 0.433732 O\n0.616454 0.627911 0.138385 O\n0.883547 0.861615 0.372089 O\n0.383547 0.372089 0.861616 O\n0.116454 0.138385 0.627912 O\n0.100606 0.433732 0.291023 O\n0.399394 0.708977 0.566269 O\n0.899395 0.566268 0.708978 O\n0.870282 0.205364 0.024898 O\n0.629720 0.975102 0.794636 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.316149892931774,
"density_atomic": 0.08966430369095103,
"volume": 223.05420526026356,
"volume_molar": 6.716319105936198,
"formula_full": "Mg4 Ge4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-52803",
"created_at": "2022-09-04T14:36:15.259714Z",
"updated_at": "2022-09-04T14:36:15.259738Z",
"structure_string": "Na1 Ca1 Fe2 Si4 O12\n1.0\n5.150350 0.141722 1.228950\n1.030649 6.518486 0.633616\n-0.222107 0.085997 6.625530\nNa Ca Fe Si O\n1 1 2 4 12\ndirect\n0.250000 0.700300 0.299701 Na\n0.750000 0.304243 0.695758 Ca\n0.249999 0.087813 0.912187 Fe\n0.750000 0.900674 0.099327 Fe\n0.268815 0.196498 0.381480 Si\n0.231184 0.618521 0.803503 Si\n0.764948 0.382960 0.195789 Si\n0.735052 0.804212 0.617041 Si\n0.648705 0.972412 0.793769 O\n0.851294 0.206231 0.027588 O\n0.684628 0.615465 0.103195 O\n0.501202 0.663634 0.634790 O\n0.505329 0.332425 0.373006 O\n0.179493 0.110982 0.617302 O\n0.142350 0.798365 0.966437 O\n0.357649 0.033564 0.201635 O\n0.815372 0.896806 0.384536 O\n-0.005329 0.626995 0.667576 O\n0.320506 0.382698 0.889019 O\n0.998798 0.365210 0.336367 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Fe-Na-O-Si",
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"density_atomic": 0.08966384016557795,
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"formula_full": "Na1 Ca1 Fe2 Si4 O12",
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"spacegroup": 5
},
{
"id": "jvasp-112786",
"created_at": "2022-09-04T14:38:44.180413Z",
"updated_at": "2022-09-04T14:38:44.180439Z",
"structure_string": "Co4 As2 Cl2 O8\n1.0\n6.653341 -0.000000 0.000000\n0.000000 4.936594 0.120810\n-0.000000 -0.008249 6.791322\nCo As Cl O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.339662 0.735964 Co\n0.500000 -0.000000 -0.000000 Co\n0.750000 0.660337 0.264036 Co\n0.750000 0.506278 0.756151 As\n0.250000 0.493721 0.243849 As\n0.250000 0.815656 0.766289 Cl\n0.750000 0.184343 0.233710 Cl\n0.043938 0.708482 0.209728 O\n0.250000 0.307788 0.457098 O\n0.456062 0.708482 0.209728 O\n0.956062 0.291517 0.790272 O\n0.750000 0.692211 0.542901 O\n0.250000 0.244776 0.058950 O\n0.543938 0.291517 0.790272 O\n0.750000 0.755223 0.941050 O\n",
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"elements": [
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],
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"volume": 223.06653708670322,
"volume_molar": 8.395863032386794,
"formula_full": "Co4 As2 Cl2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 11
},
{
"id": "jvasp-44704",
"created_at": "2022-09-04T14:38:11.033144Z",
"updated_at": "2022-09-04T14:38:11.033163Z",
"structure_string": "Li5 Mn7 O12\n1.0\n5.102361 0.099011 -0.076688\n2.316332 4.547361 0.076688\n-0.587868 0.938628 9.742438\nLi Mn O\n5 7 12\ndirect\n0.157359 0.662322 0.507947 Li\n0.331700 0.842858 0.990496 Li\n0.662321 0.157360 0.992053 Li\n0.842857 0.331701 0.509504 Li\n0.920910 0.920911 0.750000 Li\n0.583888 0.583888 0.750000 Mn\n0.416599 0.416599 0.250000 Mn\n0.507558 -0.003803 0.503715 Mn\n0.745459 0.745459 0.250000 Mn\n-0.003804 0.507558 0.996285 Mn\n0.074267 0.074267 0.250000 Mn\n0.254174 0.254174 0.750000 Mn\n0.798237 0.004780 0.376882 O\n0.994184 0.213299 0.872825 O\n0.213298 0.994185 0.627175 O\n0.167670 0.341029 0.378690 O\n0.341028 0.167670 0.121310 O\n0.310887 0.523571 0.864832 O\n0.523570 0.310888 0.635169 O\n0.473603 0.691811 0.365963 O\n0.691811 0.473604 0.134037 O\n0.651754 0.835876 0.877802 O\n0.835875 0.651755 0.622198 O\n0.004779 0.798237 0.123119 O\n",
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],
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"density": 4.5502885635278085,
"density_atomic": 0.10759006811706215,
"volume": 223.0689172339502,
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"formula_full": "Li5 Mn7 O12",
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"formula_anonymous": "A5B7C12",
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"spacegroup": 5
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{
"id": "jvasp-86915",
"created_at": "2022-09-04T14:35:49.526625Z",
"updated_at": "2022-09-04T14:35:49.526655Z",
"structure_string": "Ba2 Cu2 Sn4\n1.0\n4.707330 0.000000 -0.000000\n0.000000 4.716230 -1.150124\n-0.000000 -0.045302 10.059043\nBa Cu Sn\n2 2 4\ndirect\n0.250000 0.607796 0.215591 Ba\n0.750000 0.392205 0.784409 Ba\n0.750000 0.179454 0.358908 Cu\n0.250000 0.820547 0.641092 Cu\n0.250000 0.956632 0.913264 Sn\n0.750000 0.043369 0.086736 Sn\n0.750000 0.750320 0.500640 Sn\n0.250000 0.249680 0.499360 Sn\n",
"nsites": 8,
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"volume": 223.07404887618912,
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"formula_full": "Ba2 Cu2 Sn4",
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},
{
"id": "jvasp-113221",
"created_at": "2022-09-04T14:38:47.389357Z",
"updated_at": "2022-09-04T14:38:47.389381Z",
"structure_string": "Li4 Fe4 F12\n1.0\n6.291371 -0.194317 0.507391\n0.981359 6.217398 0.507391\n0.197574 0.163626 5.702810\nLi Fe F\n4 4 12\ndirect\n0.651879 0.651880 0.856688 Li\n0.679207 0.320793 0.500000 Li\n0.320793 0.679207 0.500000 Li\n0.348120 0.348121 0.143312 Li\n0.765395 0.765395 0.247878 Fe\n0.844623 0.155376 -0.000000 Fe\n0.155377 0.844623 -0.000000 Fe\n0.234604 0.234605 0.752122 Fe\n0.713127 0.066057 0.335688 F\n0.066057 0.713128 0.335688 F\n0.224424 0.536700 0.879633 F\n0.536699 0.224425 0.879633 F\n0.775575 0.463300 0.120367 F\n0.627748 0.627749 0.553912 F\n0.286872 0.933944 0.664312 F\n0.933943 0.286873 0.664312 F\n0.372251 0.372252 0.446088 F\n0.851271 0.851272 0.871842 F\n0.463301 0.775575 0.120367 F\n0.148728 0.148728 0.128158 F\n",
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],
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"density_atomic": 0.08965604070764988,
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"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-116471",
"created_at": "2022-09-04T14:38:31.585166Z",
"updated_at": "2022-09-04T14:38:31.585196Z",
"structure_string": "Ho4 Si4 Pt4\n1.0\n4.284092 -0.000000 0.000000\n0.000000 6.973707 0.000000\n0.000000 0.000000 7.467211\nHo Si Pt\n4 4 4\ndirect\n0.250000 0.496949 0.701001 Ho\n0.250000 0.996950 0.798999 Ho\n0.750000 0.503051 0.298999 Ho\n0.750000 0.003051 0.201001 Ho\n0.250000 0.811518 0.411540 Si\n0.250000 0.311517 0.088460 Si\n0.750000 0.188483 0.588460 Si\n0.750000 0.688483 0.911540 Si\n0.250000 0.201699 0.415226 Pt\n0.250000 0.701699 0.084774 Pt\n0.750000 0.798302 0.584774 Pt\n0.750000 0.298301 0.915226 Pt\n",
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],
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"volume": 223.09041352615142,
"volume_molar": 11.1956822705091,
"formula_full": "Ho4 Si4 Pt4",
"formula_reduced": "HoSiPt",
"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-98485",
"created_at": "2022-09-04T14:36:05.237111Z",
"updated_at": "2022-09-04T14:36:05.237138Z",
"structure_string": "Ho4 Mn4 O12\n1.0\n5.245049 -0.000000 0.000000\n-0.000000 5.640878 0.000000\n0.000000 0.000000 7.540811\nHo Mn O\n4 4 12\ndirect\n0.980137 0.075561 0.250000 Ho\n0.519865 0.575561 0.250000 Ho\n0.019864 0.924440 0.750000 Ho\n0.480135 0.424441 0.750000 Ho\n0.499999 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.499999 0.000000 0.500000 Mn\n0.388658 0.963533 0.250000 O\n0.888659 0.536468 0.750000 O\n0.694554 0.309330 0.444072 O\n0.694554 0.309330 0.055927 O\n0.194554 0.190670 0.944073 O\n0.805446 0.809329 0.444072 O\n0.305447 0.690672 0.555927 O\n0.305447 0.690672 0.944073 O\n0.805446 0.809329 0.055927 O\n0.194554 0.190670 0.555927 O\n0.111341 0.463534 0.250000 O\n0.611340 0.036468 0.750000 O\n",
"nsites": 20,
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],
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"volume": 223.1075734068929,
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"formula_full": "Ho4 Mn4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
}
]
}