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{
"id": "jvasp-44769",
"created_at": "2022-09-04T14:38:12.249540Z",
"updated_at": "2022-09-04T14:38:12.249563Z",
"structure_string": "Li4 Ti3 Cr3 W2 O16\n1.0\n-5.904245 -0.000313 0.000236\n2.951777 5.082692 -0.018585\n-0.000267 -0.151382 -9.656281\nLi Ti Cr W O\n4 3 3 2 16\ndirect\n0.665953 0.331932 0.899900 Li\n0.997289 0.994588 0.991080 Li\n0.994767 0.989530 0.495086 Li\n0.333706 0.667434 0.404040 Li\n0.340119 0.175961 0.217436 Ti\n0.835820 0.175968 0.217436 Ti\n0.169706 0.339432 0.716496 Ti\n0.170278 0.830642 0.712324 Cr\n0.660345 0.830642 0.712323 Cr\n0.830299 0.660622 0.210971 Cr\n0.666277 0.332575 0.487996 W\n0.336176 0.672372 0.986519 W\n0.165924 0.331868 0.099219 O\n0.166206 0.834457 0.093361 O\n0.330343 0.660714 0.604646 O\n0.482455 0.519845 0.843322 O\n0.037363 0.519842 0.843321 O\n0.830892 0.661802 0.596588 O\n0.965385 0.488095 0.341728 O\n0.516907 0.033837 0.341919 O\n0.835257 0.167444 0.597369 O\n0.000368 0.000756 0.808108 O\n0.999604 0.999233 0.311312 O\n0.663453 0.326931 0.104058 O\n0.481735 0.963487 0.838816 O\n0.332174 0.167448 0.597372 O\n0.522685 0.488091 0.341729 O\n0.668232 0.834459 0.093359 O\n",
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{
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"structure_string": "Li4 Fe2 Ni2 P4 O16\n1.0\n0.000000 4.706110 -0.000691\n5.959381 0.000000 0.000000\n0.000000 -0.083885 -10.152907\nLi Fe Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.022280 0.750000 0.277880 Fe\n0.977719 0.250000 0.722120 Fe\n0.525165 0.250000 0.221665 Ni\n0.474834 0.750000 0.778335 Ni\n0.417178 0.250000 0.908290 P\n0.921433 0.750000 0.595589 P\n0.078566 0.250000 0.404411 P\n0.582821 0.750000 0.091710 P\n0.276615 0.044651 0.835640 O\n0.276615 0.455349 0.835640 O\n0.787674 0.541440 0.666254 O\n0.787674 0.958560 0.666254 O\n0.247323 0.750000 0.596553 O\n0.207847 0.250000 0.545983 O\n0.792152 0.750000 0.454017 O\n0.257204 0.750000 0.095567 O\n0.212325 0.041440 0.333746 O\n0.212325 0.458560 0.333746 O\n0.723384 0.544651 0.164360 O\n0.723384 0.955349 0.164360 O\n0.742795 0.250000 0.904433 O\n0.295417 0.250000 0.049818 O\n0.752676 0.250000 0.403447 O\n0.704582 0.750000 0.950182 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.09833403728998996,
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"formula_full": "Li4 Fe2 Ni2 P4 O16",
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{
"id": "jvasp-12550",
"created_at": "2022-09-04T14:38:11.287029Z",
"updated_at": "2022-09-04T14:38:11.287052Z",
"structure_string": "Na6 S2 Cl1 O8 F1\n1.0\n6.170011 -0.000000 3.562258\n2.056671 5.817142 3.562258\n0.000000 0.000000 7.124515\nNa S Cl O F\n6 2 1 8 1\ndirect\n0.222604 0.777396 0.222604 Na\n0.222604 0.777396 0.777397 Na\n0.777396 0.777396 0.222604 Na\n0.777396 0.222604 0.222604 Na\n0.777396 0.222604 0.777397 Na\n0.222604 0.222604 0.777397 Na\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.750001 S\n0.500000 0.500000 0.500001 Cl\n0.835224 0.835224 0.835225 O\n0.835224 0.835224 0.494329 O\n0.494328 0.835224 0.835225 O\n0.835224 0.494328 0.835225 O\n0.505672 0.164776 0.164776 O\n0.164776 0.505672 0.164777 O\n0.164776 0.164776 0.505672 O\n0.164776 0.164776 0.164776 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 18,
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],
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"density_atomic": 0.07039172309936803,
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"volume_molar": 8.555183045453914,
"formula_full": "Na6 S2 Cl1 O8 F1",
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{
"id": "jvasp-49240",
"created_at": "2022-09-04T14:38:15.931505Z",
"updated_at": "2022-09-04T14:38:15.931524Z",
"structure_string": "Sr3 Ta1 Ga3 Si2 O14\n1.0\n4.180746 -7.241265 -0.000000\n4.180746 7.241265 0.000000\n-0.000000 -0.000000 5.119142\nSr Ta Ga Si O\n3 1 3 2 14\ndirect\n0.428658 0.428658 0.000000 Sr\n0.000000 0.571343 0.000000 Sr\n0.571343 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Ta\n0.746169 0.746169 0.500000 Ga\n0.253832 0.000000 0.500000 Ga\n0.000000 0.253832 0.500000 Ga\n0.333334 0.666667 0.463606 Si\n0.666667 0.333334 0.536393 Si\n0.692108 0.525716 0.672025 O\n0.666667 0.333334 0.221321 O\n0.333334 0.666667 0.778678 O\n0.307894 0.833608 0.327975 O\n0.166393 0.474285 0.327975 O\n0.525716 0.692108 0.327975 O\n0.093560 0.871360 0.769250 O\n0.871360 0.093560 0.230749 O\n0.222200 0.128640 0.230749 O\n0.833608 0.307894 0.672025 O\n0.128640 0.222200 0.769250 O\n0.777801 0.906441 0.769250 O\n0.906441 0.777801 0.230749 O\n0.474285 0.166393 0.672025 O\n",
"nsites": 23,
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"density_atomic": 0.07420487531457903,
"volume": 309.9526803662884,
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"formula_full": "Sr3 Ta1 Ga3 Si2 O14",
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},
{
"id": "jvasp-44533",
"created_at": "2022-09-04T14:38:30.266384Z",
"updated_at": "2022-09-04T14:38:30.266404Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 5.011185 0.000118\n6.411563 0.000000 0.000000\n0.000000 -0.309525 -8.312246\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.036285 0.517279 0.002479 Li\n0.417184 0.223996 0.823440 Li\n0.437673 0.388381 0.478832 Li\n0.562327 0.888380 0.521169 Li\n0.582816 0.723996 0.176560 Li\n0.963714 0.017280 -0.002479 Li\n0.050860 0.747757 0.723897 Mg\n0.949140 0.247757 0.276103 Mg\n0.043356 0.747931 0.334119 P\n0.956644 0.247932 0.665882 P\n0.533451 0.739436 0.868873 C\n0.466549 0.239437 0.131127 C\n0.924560 0.559691 0.236410 O\n0.952253 0.939713 0.232958 O\n0.537529 0.247121 0.281921 O\n0.349897 0.726952 0.358358 O\n0.912745 0.762873 0.499574 O\n0.087255 0.262873 0.500426 O\n0.354836 0.719819 0.976585 O\n0.462471 0.747120 0.718079 O\n0.047747 0.439713 0.767042 O\n0.075440 0.059691 0.763590 O\n0.783819 0.753649 0.913590 O\n0.216181 0.253649 0.086410 O\n0.650103 0.226952 0.641642 O\n0.645164 0.219819 0.023415 O\n",
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"formula_full": "Li6 Mg2 P2 C2 O14",
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{
"id": "jvasp-53178",
"created_at": "2022-09-04T14:38:09.969286Z",
"updated_at": "2022-09-04T14:38:09.969309Z",
"structure_string": "Cu1 As2 Pb6 Cl7 O6\n1.0\n7.830317 -0.029042 1.988271\n1.539491 7.677543 1.988271\n-0.035578 -0.029041 8.078727\nCu As Pb Cl O\n1 2 6 7 6\ndirect\n0.625779 0.625779 0.625780 Cu\n0.241616 0.241616 0.241616 As\n0.764338 0.764338 0.764338 As\n0.123410 0.826977 0.359807 Pb\n0.163108 0.633986 0.880636 Pb\n0.359807 0.123410 0.826977 Pb\n0.633986 0.880636 0.163108 Pb\n0.826977 0.359807 0.123410 Pb\n0.880636 0.163108 0.633986 Pb\n0.832191 0.548702 0.383680 Cl\n0.548702 0.383680 0.832191 Cl\n0.635623 0.149517 0.447787 Cl\n0.149517 0.447787 0.635623 Cl\n0.447787 0.635623 0.149517 Cl\n0.001666 0.001666 0.001666 Cl\n0.383680 0.832191 0.548702 Cl\n0.854692 0.646509 0.951987 O\n0.064810 0.129596 0.361247 O\n0.129596 0.361247 0.064810 O\n0.361247 0.064810 0.129596 O\n0.646508 0.951987 0.854693 O\n0.951987 0.854692 0.646509 O\n",
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"formula_full": "Cu1 As2 Pb6 Cl7 O6",
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{
"id": "jvasp-44648",
"created_at": "2022-09-04T14:38:11.461343Z",
"updated_at": "2022-09-04T14:38:11.461368Z",
"structure_string": "K4 V2 P2 C2 O14\n1.0\n0.000000 5.548748 -0.058899\n6.670525 0.000000 0.000000\n0.000000 -0.080823 -9.661845\nK V P C O\n4 2 2 2 14\ndirect\n0.244198 0.475410 0.240853 K\n0.244198 0.024590 0.240853 K\n0.755803 0.524591 0.759147 K\n0.755803 0.975410 0.759147 K\n0.775680 0.750001 0.358163 V\n0.224321 0.250000 0.641837 V\n0.722187 0.250000 0.432759 P\n0.277814 0.750001 0.567240 P\n0.725686 0.750001 0.102783 C\n0.274315 0.250000 0.897216 C\n0.453166 0.250000 0.806133 O\n0.229981 0.940446 0.655130 O\n0.229981 0.559555 0.655130 O\n0.890490 0.250000 0.561091 O\n0.547369 0.750001 0.520627 O\n0.452631 0.250000 0.479373 O\n0.936182 0.750001 0.165519 O\n0.770020 0.440446 0.344870 O\n0.770020 0.059555 0.344870 O\n0.546835 0.750001 0.193867 O\n0.063819 0.250000 0.834481 O\n0.303733 0.250000 0.024844 O\n0.109511 0.750001 0.438909 O\n0.696268 0.750001 0.975156 O\n",
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{
"id": "jvasp-44530",
"created_at": "2022-09-04T14:38:29.791449Z",
"updated_at": "2022-09-04T14:38:29.791463Z",
"structure_string": "Na6 V2 B2 As2 O14\n1.0\n0.000000 5.313745 0.001381\n6.678767 0.000000 0.000000\n0.000000 -0.217945 -9.098978\nNa V B As O\n6 2 2 2 14\ndirect\n0.235894 0.750000 0.074778 Na\n0.753662 0.000406 0.243287 Na\n0.753662 0.499594 0.243287 Na\n0.246338 0.500406 0.756713 Na\n0.246338 0.999594 0.756713 Na\n0.764105 0.250000 0.925222 Na\n0.219153 0.250000 0.326354 V\n0.780847 0.750000 0.673646 V\n0.723144 0.750000 0.938855 B\n0.276856 0.250000 0.061146 B\n0.287560 0.750000 0.423684 As\n0.712440 0.250000 0.576316 As\n0.529939 0.750000 0.828068 O\n0.794773 0.051324 0.689693 O\n0.794773 0.448676 0.689693 O\n0.391600 0.250000 0.537633 O\n0.128512 0.750000 0.585505 O\n0.871488 0.250000 0.414495 O\n0.678829 0.750000 0.083553 O\n0.205227 0.551324 0.310307 O\n0.205227 0.948676 0.310307 O\n0.470061 0.250000 0.171933 O\n0.039457 0.250000 0.124459 O\n0.960543 0.750000 0.875542 O\n0.608400 0.750000 0.462368 O\n0.321171 0.250000 0.916447 O\n",
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{
"id": "jvasp-46796",
"created_at": "2022-09-04T14:38:04.293644Z",
"updated_at": "2022-09-04T14:38:04.293663Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
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"formula_full": "Li6 Cr2 P2 C2 O14",
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{
"id": "jvasp-44554",
"created_at": "2022-09-04T14:38:15.395035Z",
"updated_at": "2022-09-04T14:38:15.395062Z",
"structure_string": "K4 Nd2 P2 C2 O14\n1.0\n0.000000 5.158188 0.325595\n7.289899 0.000000 0.000000\n0.000000 -1.079775 -9.567859\nK Nd P C O\n4 2 2 2 14\ndirect\n0.144443 0.038237 0.179524 K\n0.144443 0.461763 0.179524 K\n0.855558 0.538238 0.820477 K\n0.855558 0.961763 0.820477 K\n0.743666 0.750000 0.370408 Nd\n0.256336 0.250000 0.629593 Nd\n0.674052 0.250000 0.422301 P\n0.325950 0.750000 0.577700 P\n0.582431 0.750000 0.060295 C\n0.417571 0.250000 0.939706 C\n0.564758 0.250000 0.840628 O\n0.223107 0.925463 0.639688 O\n0.223107 0.574537 0.639688 O\n0.768768 0.250000 0.587368 O\n0.631233 0.750000 0.599290 O\n0.368768 0.250000 0.400710 O\n0.837379 0.750000 0.106965 O\n0.776894 0.425463 0.360312 O\n0.776894 0.074537 0.360312 O\n0.435243 0.750000 0.159373 O\n0.162623 0.250000 0.893036 O\n0.516443 0.250000 0.069172 O\n0.231233 0.750000 0.412632 O\n0.483559 0.750000 0.930828 O\n",
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{
"id": "jvasp-46827",
"created_at": "2022-09-04T14:38:09.824345Z",
"updated_at": "2022-09-04T14:38:09.824372Z",
"structure_string": "Na6 Cd2 P2 C2 O14\n1.0\n0.000000 5.181994 0.009687\n6.867283 0.000000 0.000000\n0.000000 -0.042858 -9.176255\nNa Cd P C O\n6 2 2 2 14\ndirect\n0.760236 0.250000 0.083227 Na\n0.241568 -0.002531 0.252228 Na\n0.241568 0.502531 0.252228 Na\n0.758431 0.497469 0.747772 Na\n0.758431 0.002531 0.747772 Na\n0.239763 0.750000 0.916773 Na\n0.767814 0.750000 0.370858 Cd\n0.232185 0.250000 0.629141 Cd\n0.297632 0.750000 0.594677 P\n0.702367 0.250000 0.405322 P\n0.736668 0.750000 0.059653 C\n0.263331 0.250000 0.940346 C\n0.468047 0.250000 0.858207 O\n0.202429 0.929155 0.682723 O\n0.202429 0.570844 0.682723 O\n0.599153 0.750000 0.592549 O\n0.798284 0.250000 0.565832 O\n0.201715 0.750000 0.434167 O\n0.289200 0.250000 0.080944 O\n0.797570 0.429156 0.317276 O\n0.797570 0.070844 0.317276 O\n0.531952 0.750000 0.141792 O\n0.965071 0.750000 0.118779 O\n0.034928 0.250000 0.881220 O\n0.400846 0.250000 0.407450 O\n0.710799 0.750000 0.919055 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Cd",
"P",
"C",
"O"
],
"chemical_system": "C-Cd-Na-O-P",
"density": 3.420902055343902,
"density_atomic": 0.07962140103545762,
"volume": 326.5453717452357,
"volume_molar": 7.563469973755139,
"formula_full": "Na6 Cd2 P2 C2 O14",
"formula_reduced": "Na3CdPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.911464365384617,
"spacegroup": 11
},
{
"id": "jvasp-44535",
"created_at": "2022-09-04T14:38:30.412160Z",
"updated_at": "2022-09-04T14:38:30.412191Z",
"structure_string": "Li6 Yb2 P2 C2 O14\n1.0\n0.000000 4.902428 -0.189595\n6.550561 0.000000 0.000000\n0.000000 0.295058 -8.655568\nYb Li P C O\n2 6 2 2 14\ndirect\n0.067211 0.221442 0.707168 Yb\n0.932789 0.721442 0.292832 Yb\n-0.000018 0.524204 0.984943 Li\n0.472043 0.853787 0.845673 Li\n0.583807 0.501813 0.550812 Li\n0.416194 0.001813 0.449188 Li\n0.527958 0.353787 0.154326 Li\n0.000018 0.024204 0.015057 Li\n-0.025377 0.263057 0.308423 P\n0.025377 0.763057 0.691578 P\n0.556657 0.249834 0.855632 C\n0.443344 0.749834 0.144367 C\n0.142293 0.401967 0.189907 O\n0.885441 0.061982 0.233588 O\n0.415697 0.792073 0.291706 O\n0.713330 0.389397 0.356208 O\n0.143161 0.217180 0.448063 O\n0.856839 0.717180 0.551936 O\n0.755233 0.283255 0.942987 O\n0.584303 0.292074 0.708293 O\n0.114559 0.561982 0.766411 O\n0.857707 0.901967 0.810093 O\n0.334015 0.165403 0.912798 O\n0.665985 0.665403 0.087202 O\n0.286670 0.889397 0.643792 O\n0.244767 0.783255 0.057013 O\n",
"nsites": 26,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O-P-Yb",
"density": 4.173467786283205,
"density_atomic": 0.09366147257707712,
"volume": 277.59546465174077,
"volume_molar": 6.429688317193797,
"formula_full": "Li6 Yb2 P2 C2 O14",
"formula_reduced": "Li3YbPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.3777485153846154,
"spacegroup": 4
}
]
}