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{
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"structure_string": "Nd2 P6 O18\n1.0\n7.080709 0.006610 -0.000000\n-1.856778 6.832925 -0.000000\n-0.000000 -0.000000 7.306774\nNd P O\n2 6 18\ndirect\n0.123469 0.123469 0.250000 Nd\n0.876530 0.876530 0.750000 Nd\n0.747975 0.747975 0.250000 P\n0.252024 0.252024 0.750000 P\n0.313872 0.664241 0.205273 P\n0.686128 0.335758 0.705273 P\n0.664241 0.313872 0.294727 P\n0.335758 0.686127 0.794726 P\n0.175372 0.785888 0.788904 O\n0.824628 0.214111 0.288904 O\n0.785889 0.175372 0.711095 O\n0.214111 0.824627 0.211095 O\n0.132606 0.174831 0.918585 O\n0.253597 0.471360 0.704299 O\n0.825169 0.867393 0.081414 O\n0.624196 0.375804 0.500000 O\n0.375804 0.624195 0.000000 O\n0.471550 0.217022 0.210632 O\n0.528450 0.782977 0.710632 O\n0.217022 0.471550 0.289367 O\n0.782978 0.528450 0.789367 O\n0.528640 0.746402 0.295701 O\n0.471360 0.253597 0.795700 O\n0.746402 0.528640 0.204299 O\n0.174831 0.132606 0.581414 O\n0.867394 0.825169 0.418586 O\n",
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{
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{
"id": "jvasp-49589",
"created_at": "2022-09-04T14:37:18.155163Z",
"updated_at": "2022-09-04T14:37:18.155184Z",
"structure_string": "Mg4 Nb4 Fe2 O16\n1.0\n-5.172585 -0.000024 0.000114\n-0.000188 -5.990417 -0.000909\n0.157467 2.993312 9.520347\nMg Nb Fe O\n4 4 2 16\ndirect\n0.754541 0.588227 0.459041 Mg\n0.748534 0.129944 0.542429 Mg\n0.248544 0.411444 0.542454 Mg\n0.254550 0.869726 0.459061 Mg\n0.749409 0.716730 0.770697 Nb\n0.753671 0.946758 0.230785 Nb\n0.253656 0.282929 0.230795 Nb\n0.249390 0.052899 0.770700 Nb\n0.251531 0.642238 0.000749 Fe\n0.751525 0.357409 0.000739 Fe\n0.888998 0.452819 0.619135 O\n0.614083 0.834426 0.382352 O\n0.114075 0.546853 0.382354 O\n0.388996 0.165241 0.619138 O\n0.045184 0.084278 0.375644 O\n0.457889 0.709389 0.625834 O\n0.086166 0.319393 0.883939 O\n0.911201 0.183863 0.138519 O\n0.916882 0.680264 0.117542 O\n0.586176 0.563474 0.883940 O\n0.591852 0.046077 0.862968 O\n0.957889 0.915384 0.625840 O\n0.411209 0.953569 0.138524 O\n0.091858 0.815794 0.862970 O\n0.416874 0.436161 0.117540 O\n0.545186 0.290276 0.375655 O\n",
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{
"id": "jvasp-35131",
"created_at": "2022-09-04T14:37:32.719229Z",
"updated_at": "2022-09-04T14:37:32.719257Z",
"structure_string": "Ca10 Si4 N12\n1.0\n-3.086642 -5.004027 0.501728\n-3.086642 5.004027 0.501728\n-0.018214 0.000000 -12.017490\nCa Si N\n10 4 12\ndirect\n0.729892 0.379371 0.261439 Ca\n0.379371 0.729892 0.261439 Ca\n0.270107 0.620628 0.738561 Ca\n0.620628 0.270107 0.738561 Ca\n0.089979 0.089979 0.207056 Ca\n0.910020 0.910020 0.792944 Ca\n0.811995 0.188004 0.500000 Ca\n0.188004 0.811995 0.500000 Ca\n0.758796 0.241203 -0.000000 Ca\n0.241203 0.758796 -0.000000 Ca\n0.323408 0.323408 0.931171 Si\n0.676590 0.676590 0.068828 Si\n0.349037 0.349037 0.425141 Si\n0.650962 0.650962 0.574859 Si\n0.356294 0.356294 0.574863 N\n0.093661 0.388359 0.362120 N\n0.388359 0.093661 0.362120 N\n0.906338 0.611639 0.637879 N\n0.611639 0.906338 0.637879 N\n0.947416 0.657319 0.127394 N\n0.657319 0.947416 0.127394 N\n0.052583 0.342679 0.872606 N\n0.342679 0.052583 0.872606 N\n0.390182 0.390182 0.085161 N\n0.609817 0.609817 0.914839 N\n0.643705 0.643705 0.425137 N\n",
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"formula_full": "Ca10 Si4 N12",
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{
"id": "jvasp-27065",
"created_at": "2022-09-04T14:37:58.706077Z",
"updated_at": "2022-09-04T14:37:58.706101Z",
"structure_string": "K6 Mn4 O16\n1.0\n0.000000 7.830516 0.017806\n5.735990 0.000000 0.000000\n0.000000 -3.607993 -9.012097\nK Mn O\n6 4 16\ndirect\n0.343063 0.250000 0.953479 K\n0.656938 0.750000 0.046521 K\n0.156930 0.250000 0.546524 K\n0.249918 0.750000 0.249917 K\n0.843070 0.750000 0.453476 K\n0.750082 0.250000 0.750083 K\n0.564773 0.250000 0.342612 Mn\n0.435228 0.750000 0.657388 Mn\n0.064834 0.750000 0.842582 Mn\n0.935167 0.250000 0.157418 Mn\n0.460273 0.517071 0.761318 O\n0.960234 0.482932 0.261349 O\n0.727295 0.250000 0.028445 O\n0.039767 0.982932 0.738651 O\n0.039767 0.517068 0.738651 O\n0.539727 0.017071 0.238682 O\n0.460273 0.982929 0.761318 O\n0.411277 0.250000 0.419315 O\n0.227379 0.750000 0.528390 O\n0.772622 0.250000 0.471610 O\n0.588724 0.750000 0.580685 O\n0.088617 0.250000 0.080665 O\n0.960234 0.017068 0.261349 O\n0.272706 0.750000 0.971555 O\n0.539727 0.482929 0.238682 O\n0.911384 0.750000 0.919335 O\n",
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{
"id": "jvasp-45756",
"created_at": "2022-09-04T14:38:04.058576Z",
"updated_at": "2022-09-04T14:38:04.058601Z",
"structure_string": "Na6 Zn2 P2 C2 O14\n1.0\n0.000000 5.139280 -0.006815\n6.585838 0.000000 0.000000\n0.000000 0.007519 -8.994083\nNa Zn P C O\n6 2 2 2 14\ndirect\n0.241643 0.750000 0.085209 Na\n0.752735 0.000717 0.257800 Na\n0.752735 0.499283 0.257800 Na\n0.247265 0.500717 0.742200 Na\n0.247265 -0.000717 0.742200 Na\n0.758357 0.250000 0.914791 Na\n0.223541 0.250000 0.364987 Zn\n0.776459 0.750000 0.635013 Zn\n0.708431 0.250000 0.585390 P\n0.291569 0.750000 0.414610 P\n0.259756 0.250000 0.064098 C\n0.740244 0.750000 0.935902 C\n0.541318 0.750000 0.846370 O\n0.786433 0.062413 0.680152 O\n0.786433 0.437587 0.680152 O\n0.406420 0.250000 0.563496 O\n0.161284 0.750000 0.569349 O\n0.838716 0.250000 0.430651 O\n0.704205 0.750000 0.078808 O\n0.213567 0.562413 0.319848 O\n0.213567 0.937587 0.319848 O\n0.458682 0.250000 0.153630 O\n0.026838 0.250000 0.119048 O\n0.973162 0.750000 0.880952 O\n0.593580 0.750000 0.436504 O\n0.295795 0.250000 0.921192 O\n",
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{
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"created_at": "2022-09-04T14:37:58.060916Z",
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"structure_string": "Y2 P6 O18\n1.0\n-0.000000 -6.763391 0.000000\n-5.637043 -3.381695 4.347968\n-5.594060 -3.381695 -5.736460\nY P O\n2 6 18\ndirect\n0.784838 0.149669 0.745288 Y\n0.320206 0.649669 0.245288 Y\n0.810401 0.682471 0.909979 P\n0.597151 0.182471 0.409980 P\n0.213870 0.389489 0.020253 P\n0.376390 0.889489 0.520252 P\n-0.012781 0.118361 0.079666 P\n0.814755 0.618361 0.579666 P\n0.959265 0.684654 0.414886 O\n0.941196 0.184654 0.914887 O\n0.139822 0.934459 0.643951 O\n0.281769 0.434459 0.143951 O\n0.434546 0.790928 0.373818 O\n0.400710 0.290928 0.873818 O\n0.741851 0.088030 0.524439 O\n0.645681 0.588030 0.024439 O\n0.746450 0.131943 0.222067 O\n0.729880 0.891340 0.909070 O\n0.899542 0.631943 0.722066 O\n0.163473 0.925540 0.102343 O\n0.554476 0.771562 0.625093 O\n0.048870 0.271562 0.125094 O\n0.414040 0.086854 0.451643 O\n0.047464 0.586854 0.951643 O\n0.469711 0.391340 0.409070 O\n0.808645 0.425540 0.602344 O\n",
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{
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"created_at": "2022-09-04T14:38:03.829523Z",
"updated_at": "2022-09-04T14:38:03.829549Z",
"structure_string": "Li6 V1 Co1 P2 C2 O14\n1.0\n0.000000 4.923329 0.070468\n6.403008 0.000000 0.000000\n0.000000 -0.845646 -8.430191\nLi V Co P C O\n6 1 1 2 2 14\ndirect\n0.797355 0.000000 0.896827 Li\n0.267659 0.775989 0.723916 Li\n0.267659 0.224011 0.723916 Li\n0.735872 0.252591 0.273926 Li\n0.735872 0.747409 0.273926 Li\n0.199121 0.500000 0.106836 Li\n0.793287 0.500000 0.674297 V\n0.212236 0.000000 0.330205 Co\n0.265720 0.500000 0.410096 P\n0.728238 0.000000 0.590311 P\n0.670938 0.500000 0.960360 C\n0.329509 0.000000 0.037150 C\n0.515624 0.000000 0.159443 O\n0.160975 0.312448 0.303914 O\n0.160975 0.687552 0.303914 O\n0.830680 0.000000 0.427085 O\n0.585306 0.500000 0.438481 O\n0.410802 0.000000 0.572949 O\n0.924065 0.500000 0.930739 O\n0.840978 0.186585 0.697265 O\n0.840978 0.813415 0.697265 O\n0.489292 0.500000 0.834395 O\n0.400110 0.000000 0.893945 O\n0.600926 0.500000 0.101579 O\n0.158490 0.500000 0.574146 O\n0.077328 0.000000 0.063113 O\n",
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{
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"created_at": "2022-09-04T14:38:03.024781Z",
"updated_at": "2022-09-04T14:38:03.024798Z",
"structure_string": "Li8 Mn2 B4 O12\n1.0\n3.291963 0.000000 0.000000\n0.000000 7.936631 -0.000000\n0.000000 0.000000 9.293771\nLi Mn B O\n8 2 4 12\ndirect\n0.499999 0.832066 0.944944 Li\n0.000000 0.994747 0.797470 Li\n0.499999 0.494747 0.702530 Li\n0.000000 0.332066 0.555056 Li\n0.000000 0.667934 0.444944 Li\n0.499999 0.505253 0.297470 Li\n0.000000 0.005253 0.202530 Li\n0.499999 0.167934 0.055056 Li\n0.000000 0.500000 0.000000 Mn\n0.499999 0.000000 0.500000 Mn\n0.499999 0.765224 0.202128 B\n0.000000 0.265224 0.297872 B\n0.499999 0.234776 0.797872 B\n0.000000 0.734776 0.702128 B\n0.000000 0.247035 0.149428 O\n0.499999 0.380987 0.884991 O\n0.000000 0.752965 0.850571 O\n0.499999 0.079932 0.862563 O\n0.000000 0.579932 0.637437 O\n0.499999 0.252965 0.649428 O\n0.000000 0.880987 0.615009 O\n0.000000 0.119013 0.384991 O\n0.499999 0.747034 0.350572 O\n0.000000 0.420068 0.362563 O\n0.499999 0.920068 0.137437 O\n0.499999 0.619013 0.115009 O\n",
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{
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"created_at": "2022-09-04T14:37:50.594183Z",
"updated_at": "2022-09-04T14:37:50.594202Z",
"structure_string": "Na2 Si4 B2 H4 O14\n1.0\n0.000000 5.211210 0.193688\n6.984128 0.000000 0.000000\n0.000000 -0.456596 -8.895998\nNa Si B H O\n2 4 2 4 14\ndirect\n0.064411 0.421759 0.552965 Na\n0.935588 0.921759 0.447035 Na\n0.189498 0.099865 0.868537 Si\n0.810502 0.599865 0.131463 Si\n0.279112 0.531264 0.937041 Si\n0.720887 0.031264 0.062959 Si\n0.242369 0.802859 0.685042 B\n0.757630 0.302859 0.314958 B\n0.575951 0.668307 0.583456 H\n0.424048 0.168307 0.416544 H\n0.770453 0.684076 0.729896 H\n0.229546 0.184076 0.270104 H\n0.786831 0.503988 0.297003 O\n0.234482 0.160672 0.378259 O\n0.765517 0.660672 0.621741 O\n0.418376 0.034471 -0.003164 O\n0.581624 0.534471 0.003164 O\n0.213168 0.003988 0.702996 O\n0.213485 0.332268 0.842896 O\n0.221860 0.708507 0.824153 O\n0.092173 0.548406 0.074138 O\n0.907826 0.048406 0.925862 O\n0.786514 0.832268 0.157104 O\n0.720554 0.219440 0.443133 O\n0.778139 0.208506 0.175847 O\n0.279445 0.719440 0.556867 O\n",
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{
"id": "jvasp-45969",
"created_at": "2022-09-04T14:38:01.616308Z",
"updated_at": "2022-09-04T14:38:01.616327Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 4.942839 0.115693\n6.378307 0.000000 0.000000\n0.000000 -0.653872 -8.335854\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.208772 0.750000 0.103493 Li\n0.734817 0.982330 0.269846 Li\n0.734817 0.517671 0.269846 Li\n0.265184 0.482330 0.730154 Li\n0.265184 0.017671 0.730154 Li\n0.791229 0.250000 0.896507 Li\n0.208503 0.250000 0.335745 Mg\n0.791498 0.750000 0.664255 Mg\n0.731626 0.250000 0.588275 P\n0.268374 0.750000 0.411725 P\n0.318515 0.250000 0.040632 C\n0.681485 0.750000 0.959368 C\n0.497580 0.750000 0.835976 O\n0.835380 0.060537 0.693392 O\n0.835380 0.439464 0.693392 O\n0.414528 0.250000 0.563689 O\n0.162063 0.750000 0.577971 O\n0.837937 0.250000 0.422029 O\n0.066775 0.250000 0.068571 O\n0.164620 0.560537 0.306608 O\n0.164620 0.939464 0.306608 O\n0.502420 0.250000 0.164023 O\n0.609783 0.750000 0.104524 O\n0.390218 0.250000 0.895476 O\n0.585473 0.750000 0.436311 O\n0.933226 0.750000 0.931428 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Mg",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mg-O-P",
"density": 2.533437698661501,
"density_atomic": 0.0991150178661446,
"volume": 262.3214983940491,
"volume_molar": 6.075911491165684,
"formula_full": "Li6 Mg2 P2 C2 O14",
"formula_reduced": "Li3MgPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.3801022346153844,
"spacegroup": 11
},
{
"id": "jvasp-46759",
"created_at": "2022-09-04T14:38:03.973032Z",
"updated_at": "2022-09-04T14:38:03.973057Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 4.930511 0.132088\n6.304631 0.000000 0.000000\n0.000000 -0.575871 -8.505153\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.210838 0.750000 0.106568 Li\n0.736886 0.991805 0.259697 Li\n0.736886 0.508195 0.259697 Li\n0.263114 0.491805 0.740303 Li\n0.263114 0.008195 0.740303 Li\n0.789162 0.250000 0.893431 Li\n0.225886 0.250000 0.351970 Zn\n0.774114 0.750000 0.648029 Zn\n0.735260 0.250000 0.590252 P\n0.264739 0.750000 0.409747 P\n0.310599 0.250000 0.041603 C\n0.689401 0.750000 0.958397 C\n0.510210 0.750000 0.834278 O\n0.845614 0.059863 0.693349 O\n0.845614 0.440137 0.693349 O\n0.416879 0.250000 0.575975 O\n0.173140 0.750000 0.576770 O\n0.826860 0.250000 0.423229 O\n0.056702 0.250000 0.061634 O\n0.154386 0.559863 0.306651 O\n0.154386 0.940137 0.306651 O\n0.489790 0.250000 0.165721 O\n0.604455 0.750000 0.098545 O\n0.395545 0.250000 0.901454 O\n0.583121 0.750000 0.424024 O\n0.943298 0.750000 0.938365 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Zn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Zn",
"density": 3.035520868998735,
"density_atomic": 0.09852083783016287,
"volume": 263.9035616487613,
"volume_molar": 6.112555366592995,
"formula_full": "Li6 Zn2 P2 C2 O14",
"formula_reduced": "Li3ZnPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.3310608,
"spacegroup": 11
}
]
}