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{
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{
"id": "mp-1194865",
"created_at": "2022-09-04T14:47:01.778672Z",
"structure_string": "K4 Mg4 Fe4 P8 O32\n1.0\n14.671533 0.000000 0.000000\n0.000000 5.240957 0.000000\n0.000000 2.418778 9.005940\nK Mg Fe P O\n4 4 4 8 32\ndirect\n0.323121 0.176166 0.180266 K\n0.823121 0.823834 0.319734 K\n0.676879 0.823834 0.819734 K\n0.176879 0.176166 0.680266 K\n0.049102 0.241357 0.033463 Mg\n0.549102 0.758643 0.466537 Mg\n0.950898 0.758643 0.966537 Mg\n0.450898 0.241357 0.533463 Mg\n0.128078 0.773274 0.383102 Fe\n0.628078 0.226726 0.116898 Fe\n0.871922 0.226726 0.616898 Fe\n0.371922 0.773274 0.883102 Fe\n0.172824 0.744122 0.037209 P\n0.672824 0.255878 0.462791 P\n0.827176 0.255878 0.962791 P\n0.327176 0.744122 0.537209 P\n0.006803 0.309859 0.319296 P\n0.506803 0.690141 0.180704 P\n0.993197 0.690141 0.680704 P\n0.493197 0.309859 0.819296 P\n0.243855 0.885135 0.445096 O\n0.743855 0.114865 0.054904 O\n0.756145 0.114865 0.554904 O\n0.256145 0.885135 0.945096 O\n0.189439 0.766195 0.197781 O\n0.689439 0.233805 0.302219 O\n0.810561 0.233805 0.802219 O\n0.310561 0.766195 0.697781 O\n0.087045 0.912350 0.970918 O\n0.587045 0.087650 0.529082 O\n0.912955 0.087650 0.029082 O\n0.412955 0.912350 0.470918 O\n0.166411 0.454484 0.031267 O\n0.666411 0.545516 0.468733 O\n0.833589 0.545516 0.968733 O\n0.333589 0.454484 0.531267 O\n0.987296 0.501235 0.166694 O\n0.487296 0.498765 0.333306 O\n0.012704 0.498765 0.833306 O\n0.512704 0.501235 0.666694 O\n0.048415 0.061026 0.276181 O\n0.548415 0.938974 0.223819 O\n0.951585 0.938974 0.723819 O\n0.451585 0.061026 0.776181 O\n0.078462 0.417736 0.411137 O\n0.578462 0.582264 0.088863 O\n0.921538 0.582264 0.588863 O\n0.421538 0.417736 0.911137 O\n0.919063 0.229360 0.410963 O\n0.419063 0.770640 0.089037 O\n0.080937 0.770640 0.589037 O\n0.580937 0.229360 0.910963 O\n",
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"elements": [
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"P",
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],
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"density": 2.965656355301488,
"density_atomic": 0.07509105448889691,
"volume": 692.4926058627769,
"volume_molar": 8.019784514932391,
"formula_full": "K4 Mg4 Fe4 P8 O32",
"formula_reduced": "KMgFe(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -385.14318509,
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"energy_uncorrected": -354.13518509,
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"is_magnetic": true,
"total_magnetization": 20.0006864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.224000Z",
"spacegroup": 14
},
{
"id": "mp-1046437",
"created_at": "2022-09-04T14:46:12.977472Z",
"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.607320 -0.028422 -1.130438\n-1.492192 6.338522 -2.365008\n-0.082749 0.073800 9.447312\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.263285 0.808280 0.060186 Sr\n0.736715 0.191720 0.939814 Sr\n0.995583 0.419287 0.661064 Ca\n0.004417 0.580713 0.338936 Ca\n0.652749 0.850369 0.559544 Ni\n0.347251 0.149631 0.440456 Ni\n0.396098 0.417251 0.228008 P\n0.603902 0.582749 0.771992 P\n0.841059 0.030770 0.299578 P\n0.158941 0.969230 0.700422 P\n0.837546 0.559859 0.879138 O\n0.623808 0.450914 0.167981 O\n0.651996 0.801133 0.758577 O\n0.959346 0.103396 0.696281 O\n0.376192 0.549086 0.832019 O\n0.007261 0.738142 0.594020 O\n0.992739 0.261858 0.405980 O\n0.273935 0.997236 0.868886 O\n0.348004 0.198867 0.241423 O\n0.726065 0.002764 0.131114 O\n0.162454 0.440141 0.120862 O\n0.426182 0.590354 0.391588 O\n0.573818 0.409646 0.608412 O\n0.638435 0.966674 0.376334 O\n0.040654 0.896604 0.303719 O\n0.361565 0.033326 0.623666 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P-Sr",
"density": 3.721059126640814,
"density_atomic": 0.07740824586519536,
"volume": 335.8815292789141,
"volume_molar": 7.77971480000647,
"formula_full": "Sr2 Ca2 Ni2 P4 O16",
"formula_reduced": "SrCaNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -195.42126293,
"energy_per_atom": -7.516202420384616,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -179.34726293,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.333000Z",
"spacegroup": 2
},
{
"id": "mp-1367479",
"created_at": "2022-09-04T14:47:14.570812Z",
"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.720204 0.000000 0.000000\n-1.026862 6.851446 0.000000\n-1.948479 -3.466790 8.570227\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.203099 0.748094 0.060186 Sr\n0.796901 0.251906 0.939814 Sr\n0.334519 0.758223 0.661064 Ca\n0.665481 0.241777 0.338936 Ca\n0.093206 0.290826 0.559544 Ni\n0.906794 0.709174 0.440456 Ni\n0.168090 0.189244 0.228008 P\n0.831910 0.810756 0.771992 P\n0.541481 0.731192 0.299578 P\n0.458519 0.268808 0.700422 P\n0.958408 0.680721 0.879138 O\n0.455827 0.282933 0.167981 O\n0.893419 0.042557 0.758577 O\n0.263065 0.407115 0.696281 O\n0.544173 0.717067 0.832019 O\n0.413241 0.144121 0.594020 O\n0.586759 0.855879 0.405980 O\n0.405049 0.128350 0.868886 O\n0.106581 0.957443 0.241423 O\n0.594951 0.871650 0.131114 O\n0.041592 0.319279 0.120862 O\n0.034594 0.198766 0.391588 O\n0.965406 0.801234 0.608412 O\n0.262100 0.590339 0.376334 O\n0.736935 0.592885 0.303719 O\n0.737900 0.409661 0.623666 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P-Sr",
"density": 3.721059470358439,
"density_atomic": 0.07740825301546563,
"volume": 335.8814982532338,
"volume_molar": 7.779714081387186,
"formula_full": "Sr2 Ca2 Ni2 P4 O16",
"formula_reduced": "SrCaNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -106.16291837,
"energy_per_atom": -4.083189168076923,
"energy_above_hull": null,
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"energy_uncorrected": -90.08891837,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9845021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.622000Z",
"spacegroup": 2
},
{
"id": "mp-780485",
"created_at": "2022-09-04T14:47:17.416936Z",
"structure_string": "Li4 V4 P8 H4 O32\n1.0\n7.759890 0.000000 0.000000\n-0.012775 7.991985 0.000000\n-3.621264 -0.010310 9.032998\nLi V P H O\n4 4 8 4 32\ndirect\n0.648743 0.371216 0.773595 Li\n0.850759 0.870491 0.727965 Li\n0.353646 0.632689 0.221247 Li\n0.850765 0.870803 0.225874 Li\n0.013860 0.497278 0.752940 V\n0.486207 0.997204 0.747504 V\n0.998963 0.492711 0.253012 V\n0.491946 0.011933 0.251379 V\n0.230167 0.847963 0.933050 P\n0.736031 0.653752 0.932279 P\n0.268392 0.346468 0.566263 P\n0.231697 0.848350 0.430788 P\n0.761606 0.155033 0.567954 P\n0.738406 0.656782 0.433196 P\n0.268326 0.351463 0.067570 P\n0.762056 0.155981 0.066673 P\n0.508253 0.508467 0.991509 H\n0.509783 0.506980 0.491307 H\n0.988872 0.010396 0.512115 H\n0.989242 0.010306 0.012029 H\n0.052098 0.943860 0.906057 O\n0.136255 0.332344 0.903456 O\n0.184505 0.673175 0.861322 O\n0.351904 0.942951 0.859224 O\n0.559643 0.547431 0.905184 O\n0.641368 0.174513 0.900301 O\n0.686317 0.824095 0.853724 O\n0.847494 0.551304 0.855824 O\n0.151730 0.443617 0.644076 O\n0.315545 0.172798 0.639072 O\n0.359530 0.832121 0.595787 O\n0.447902 0.441077 0.590801 O\n0.654525 0.050616 0.647451 O\n0.812399 0.325497 0.646263 O\n0.051663 0.939544 0.406029 O\n0.137950 0.330358 0.402465 O\n0.855310 0.675686 0.600147 O\n0.940139 0.050570 0.595525 O\n0.192067 0.676402 0.351498 O\n0.351960 0.947322 0.356503 O\n0.554155 0.562240 0.406063 O\n0.639017 0.173700 0.403364 O\n0.687153 0.824291 0.349832 O\n0.856403 0.556451 0.361713 O\n0.154640 0.449002 0.147975 O\n0.316173 0.175594 0.134958 O\n0.355245 0.831454 0.099315 O\n0.439054 0.458729 0.092496 O\n0.653499 0.053781 0.145186 O\n0.817201 0.328518 0.137561 O\n0.855078 0.674495 0.099130 O\n0.938214 0.047620 0.095285 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.950361359004745,
"density_atomic": 0.09282419775770319,
"volume": 560.1987548088955,
"volume_molar": 6.4876841442997994,
"formula_full": "Li4 V4 P8 H4 O32",
"formula_reduced": "LiVP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -388.28921311,
"energy_per_atom": -7.467100252115385,
"energy_above_hull": null,
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"energy_uncorrected": -359.50521311,
"band_gap": 1.08,
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"updated_at": "2021-11-28T01:38:03.278000Z",
"spacegroup": 1
},
{
"id": "mp-1046155",
"created_at": "2022-09-04T14:47:18.871864Z",
"structure_string": "Sr2 Zn2 Cu2 P4 O16\n1.0\n5.487055 -0.107257 -1.151171\n-1.532013 6.304193 -2.311194\n-0.154664 0.067901 9.268146\nSr Zn Cu P O\n2 2 2 4 16\ndirect\n0.254334 0.801680 0.057074 Sr\n0.745666 0.198320 0.942926 Sr\n0.990915 0.384571 0.640405 Zn\n0.009085 0.615429 0.359595 Zn\n0.637292 0.845572 0.545959 Cu\n0.362708 0.154428 0.454041 Cu\n0.397699 0.425689 0.239066 P\n0.602301 0.574311 0.760934 P\n0.839563 0.024030 0.299902 P\n0.160437 0.975970 0.700098 P\n0.809782 0.562476 0.895956 O\n0.663262 0.479267 0.214535 O\n0.654831 0.795779 0.748943 O\n0.941851 0.097142 0.683431 O\n0.336738 0.520733 0.785465 O\n0.035251 0.738611 0.588763 O\n0.964749 0.261389 0.411237 O\n0.266340 0.006152 0.874158 O\n0.345169 0.204221 0.251057 O\n0.733660 0.993848 0.125842 O\n0.190218 0.437524 0.104044 O\n0.373107 0.592769 0.397043 O\n0.626893 0.407231 0.602957 O\n0.622267 0.926058 0.355730 O\n0.058149 0.902858 0.316569 O\n0.377733 0.073942 0.644270 O\n",
"nsites": 26,
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"elements": [
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"Zn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sr-Zn",
"density": 4.233599720945542,
"density_atomic": 0.0815313368348826,
"volume": 318.8957891449179,
"volume_molar": 7.38628973077683,
"formula_full": "Sr2 Zn2 Cu2 P4 O16",
"formula_reduced": "SrZnCu(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -180.50594833,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:04.069000Z",
"spacegroup": 2
},
{
"id": "mp-560864",
"created_at": "2022-09-04T14:47:19.593816Z",
"structure_string": "Sr4 Zn4 Ni4 P8 O32\n1.0\n-1.461634 6.347322 -2.431233\n-0.040486 -0.044489 9.363196\n10.742495 -0.067481 -2.189010\nSr Zn Ni P O\n4 4 4 8 32\ndirect\n0.798980 0.051165 0.124329 Sr\n0.798980 0.051165 0.624329 Sr\n0.201020 0.948835 0.375671 Sr\n0.201020 0.948835 0.875671 Sr\n0.384141 0.647233 0.494910 Zn\n0.384141 0.647233 0.994910 Zn\n0.615859 0.352767 0.005090 Zn\n0.615859 0.352767 0.505090 Zn\n0.852706 0.560593 0.819215 Ni\n0.147294 0.439407 0.680785 Ni\n0.852706 0.560593 0.319215 Ni\n0.147294 0.439407 0.180785 Ni\n0.424390 0.236578 0.197888 P\n0.424390 0.236578 0.697888 P\n0.575610 0.763422 0.302112 P\n0.575610 0.763422 0.802112 P\n0.024026 0.302393 0.421445 P\n0.024026 0.302393 0.921445 P\n0.975974 0.697607 0.078555 P\n0.975974 0.697607 0.578555 P\n0.554331 0.892192 0.406126 O\n0.554331 0.892192 0.906126 O\n0.445669 0.107808 0.093874 O\n0.445669 0.107808 0.593874 O\n0.474706 0.209228 0.332441 O\n0.474706 0.209228 0.832441 O\n0.525294 0.790772 0.167559 O\n0.525294 0.790772 0.667559 O\n0.798342 0.761866 0.329453 O\n0.798342 0.761866 0.829453 O\n0.201658 0.238134 0.170547 O\n0.201658 0.238134 0.670547 O\n0.115399 0.695599 0.476301 O\n0.115399 0.695599 0.976301 O\n0.884601 0.304401 0.023699 O\n0.884601 0.304401 0.523699 O\n0.748203 0.578151 0.497932 O\n0.748203 0.578151 0.997932 O\n0.251797 0.421849 0.002068 O\n0.251797 0.421849 0.502068 O\n0.996779 0.867123 0.131028 O\n0.996779 0.867123 0.631028 O\n0.003221 0.132877 0.368972 O\n0.003221 0.132877 0.868972 O\n0.591571 0.398301 0.188688 O\n0.591571 0.398301 0.688688 O\n0.408429 0.601699 0.311312 O\n0.408429 0.601699 0.811312 O\n0.953816 0.368921 0.310622 O\n0.953816 0.368921 0.810622 O\n0.046184 0.631079 0.189378 O\n0.046184 0.631079 0.689378 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Ni-O-P-Sr-Zn",
"density": 4.197205263084927,
"density_atomic": 0.08180697603244916,
"volume": 635.6426129157242,
"volume_molar": 7.3614024769859325,
"formula_full": "Sr4 Zn4 Ni4 P8 O32",
"formula_reduced": "SrZnNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -372.36734787,
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"updated_at": "2021-11-28T01:38:07.991000Z",
"spacegroup": 2
},
{
"id": "mp-1046402",
"created_at": "2022-09-04T14:47:18.991654Z",
"structure_string": "Sr4 Mn4 Zn4 P8 O32\n1.0\n-1.464135 6.428361 -2.465700\n-10.839943 0.060236 2.246199\n3.901310 6.367981 5.953337\nSr Mn Zn P O\n4 4 4 8 32\ndirect\n0.751738 0.401164 0.046963 Sr\n0.751759 0.901167 0.046937 Sr\n0.248239 0.598856 0.953046 Sr\n0.248258 0.098829 0.953054 Sr\n0.277661 0.466544 0.558383 Mn\n0.722334 0.033437 0.441618 Mn\n0.277620 0.966498 0.558387 Mn\n0.722402 0.533511 0.441598 Mn\n0.730732 0.324136 0.645029 Zn\n0.730727 0.824136 0.645015 Zn\n0.269274 0.675863 0.354985 Zn\n0.269268 0.175865 0.354974 Zn\n0.193745 0.418623 0.224829 P\n0.193737 0.918635 0.224836 P\n0.806260 0.581364 0.775169 P\n0.806256 0.081382 0.775172 P\n0.720534 0.230176 0.298545 P\n0.720535 0.730176 0.298536 P\n0.279469 0.769823 0.701460 P\n0.279463 0.269822 0.701455 P\n0.649303 0.550483 0.904643 O\n0.649322 0.050480 0.904636 O\n0.350681 0.449519 0.095363 O\n0.350686 0.949517 0.095356 O\n0.259112 0.274619 0.213744 O\n0.259105 0.774623 0.213757 O\n0.740899 0.725378 0.786246 O\n0.740884 0.225384 0.786257 O\n0.025676 0.552361 0.777134 O\n0.025674 0.052364 0.777131 O\n0.974324 0.447638 0.222872 O\n0.974319 0.947637 0.222875 O\n0.420204 0.369623 0.697857 O\n0.420204 0.869628 0.697862 O\n0.579796 0.630373 0.302141 O\n0.579797 0.130370 0.302133 O\n0.174033 0.785470 0.580936 O\n0.174021 0.285455 0.580936 O\n0.825976 0.214541 0.419061 O\n0.825970 0.714533 0.419063 O\n0.128793 0.802284 0.866957 O\n0.128785 0.302288 0.866963 O\n0.871214 0.197717 0.133038 O\n0.871211 0.697707 0.133040 O\n0.191333 0.513693 0.384143 O\n0.191324 0.013701 0.384147 O\n0.808675 0.486303 0.615852 O\n0.808667 0.986307 0.615861 O\n0.586579 0.371740 0.359338 O\n0.586584 0.871736 0.359342 O\n0.413418 0.628263 0.640656 O\n0.413417 0.128258 0.640666 O\n",
"nsites": 52,
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"elements": [
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"Mn",
"Zn",
"P",
"O"
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