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{
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{
"id": "mp-767432",
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"structure_string": "Sr16 V8 O31\n1.0\n-6.918234 0.000000 0.000000\n-0.067374 -11.062510 0.000000\n2.481249 5.397869 10.176698\nSr V O\n16 8 31\ndirect\n0.402803 0.467989 0.194437 Sr\n0.161464 0.603619 0.953950 Sr\n0.597197 0.532011 0.805563 Sr\n0.913294 0.735623 0.706534 Sr\n0.359661 0.661373 0.560508 Sr\n0.161376 0.099240 0.951054 Sr\n0.838624 0.900760 0.048946 Sr\n0.664971 0.857789 0.450699 Sr\n0.097046 0.785282 0.306432 Sr\n0.597373 0.027634 0.807634 Sr\n0.402627 0.972366 0.192366 Sr\n0.902954 0.214718 0.693568 Sr\n0.335029 0.142211 0.549301 Sr\n0.086706 0.264377 0.293466 Sr\n0.640339 0.338627 0.439492 Sr\n0.838536 0.396381 0.046050 Sr\n0.372911 0.812589 0.873957 V\n0.871556 0.566288 0.368861 V\n0.129124 0.938378 0.628187 V\n0.624211 0.688132 0.123617 V\n0.627089 0.187411 0.126043 V\n0.375789 0.311868 0.876383 V\n0.870876 0.061622 0.371813 V\n0.128444 0.433712 0.631139 V\n0.244190 0.624908 0.743750 O\n0.500000 0.500000 0.000000 O\n0.884026 0.483932 0.680218 O\n0.614702 0.771080 0.793175 O\n0.132709 0.852498 0.954085 O\n0.115974 0.516068 0.319782 O\n0.258281 0.877938 0.756201 O\n0.379480 0.719960 0.201508 O\n0.673604 0.589419 0.465548 O\n0.750214 0.620348 0.247661 O\n0.857913 0.641315 0.037858 O\n0.492467 0.745793 0.992813 O\n0.500000 0.000000 0.000000 O\n0.371241 0.897271 0.545164 O\n0.006955 0.739666 0.505043 O\n0.887942 0.981123 0.708241 O\n0.739128 0.864442 0.240453 O\n0.260872 0.135558 0.759547 O\n0.385298 0.228920 0.206825 O\n0.741719 0.122062 0.243799 O\n0.507533 0.254207 0.007187 O\n0.142087 0.358685 0.962142 O\n0.620520 0.280040 0.798492 O\n0.000000 0.000000 0.500000 O\n0.628759 0.102729 0.454836 O\n0.112058 0.018877 0.291759 O\n0.249786 0.379652 0.752339 O\n0.867291 0.147502 0.045915 O\n0.326396 0.410581 0.534452 O\n0.755810 0.375092 0.256250 O\n0.993045 0.260334 0.494957 O\n",
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"spacegroup": 2
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{
"id": "mp-1218673",
"created_at": "2022-09-04T14:47:36.357992Z",
"structure_string": "Sr4 Zn51\n1.0\n14.310878 -4.362261 0.000000\n14.310878 4.362261 0.000000\n12.981168 0.000000 7.437730\nSr Zn\n4 51\ndirect\n0.875002 0.875002 0.875002 Sr\n0.375596 0.375596 0.375596 Sr\n0.124998 0.124998 0.124998 Sr\n0.624404 0.624404 0.624404 Sr\n0.718139 0.479766 0.081934 Zn\n0.219018 0.979041 0.580717 Zn\n0.400891 0.158826 0.039198 Zn\n0.900599 0.659750 0.539758 Zn\n0.281861 0.520234 0.918066 Zn\n0.780982 0.020959 0.419283 Zn\n0.599109 0.841174 0.960802 Zn\n0.099401 0.340250 0.460242 Zn\n0.822189 0.237427 0.469022 Zn\n0.331869 0.729775 0.967623 Zn\n0.295195 0.413797 0.645032 Zn\n0.789628 0.907608 0.151347 Zn\n0.704805 0.586203 0.354968 Zn\n0.210372 0.092392 0.848653 Zn\n0.177811 0.762573 0.530978 Zn\n0.668131 0.270225 0.032377 Zn\n0.158826 0.039198 0.400891 Zn\n0.659750 0.539758 0.900599 Zn\n0.479766 0.081934 0.718139 Zn\n0.979041 0.580717 0.219018 Zn\n0.841174 0.960802 0.599109 Zn\n0.340250 0.460242 0.099401 Zn\n0.520234 0.918066 0.281861 Zn\n0.020959 0.419283 0.780982 Zn\n0.413797 0.645032 0.295195 Zn\n0.907608 0.151347 0.789628 Zn\n0.237427 0.469022 0.822189 Zn\n0.729775 0.967623 0.331869 Zn\n0.762573 0.530978 0.177811 Zn\n0.270225 0.032377 0.668131 Zn\n0.586203 0.354968 0.704805 Zn\n0.092392 0.848653 0.210372 Zn\n0.918066 0.281861 0.520234 Zn\n0.419283 0.780982 0.020959 Zn\n0.960802 0.599109 0.841174 Zn\n0.460242 0.099401 0.340250 Zn\n0.081934 0.718139 0.479766 Zn\n0.580717 0.219018 0.979041 Zn\n0.039198 0.400891 0.158826 Zn\n0.539758 0.900599 0.659750 Zn\n0.354968 0.704805 0.586203 Zn\n0.848653 0.210372 0.092392 Zn\n0.530978 0.177811 0.762573 Zn\n0.032377 0.668131 0.270225 Zn\n0.469022 0.822189 0.237427 Zn\n0.967623 0.331869 0.729775 Zn\n0.645032 0.295195 0.413797 Zn\n0.151347 0.789628 0.907608 Zn\n0.000000 0.000000 0.000000 Zn\n0.750071 0.750071 0.750071 Zn\n0.249929 0.249929 0.249929 Zn\n",
"nsites": 55,
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"elements": [
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],
"chemical_system": "Sr-Zn",
"density": 6.5916788188473285,
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"volume": 928.6420182865639,
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"formula_full": "Sr4 Zn51",
"formula_reduced": "Sr4Zn51",
"formula_anonymous": "A4B51",
"energy": -79.99826991,
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},
{
"id": "mp-26303",
"created_at": "2022-09-04T14:47:57.277378Z",
"structure_string": "Li6 Cu9 P8 O32\n1.0\n8.728102 0.000000 0.000000\n-2.243759 8.632796 0.000000\n-1.449384 -3.779891 8.116295\nLi Cu P O\n6 9 8 32\ndirect\n0.353539 0.090661 0.975574 Li\n0.646461 0.909339 0.024426 Li\n0.025439 0.724319 0.266014 Li\n0.320595 0.328864 0.356628 Li\n0.679405 0.671136 0.643372 Li\n0.974561 0.275681 0.733986 Li\n0.795833 0.273016 0.062359 Cu\n0.712585 0.876138 0.429090 Cu\n0.340327 0.695285 0.441673 Cu\n0.000000 0.500000 0.500000 Cu\n0.659673 0.304715 0.558327 Cu\n0.000000 0.000000 0.000000 Cu\n0.287415 0.123862 0.570910 Cu\n0.204167 0.726984 0.937641 Cu\n0.500000 0.500000 0.000000 Cu\n0.595184 0.052592 0.719353 P\n0.833149 0.624667 0.909415 P\n0.345813 0.566587 0.726553 P\n0.034141 0.884037 0.651321 P\n0.965859 0.115963 0.348679 P\n0.654187 0.433413 0.273447 P\n0.166851 0.375333 0.090585 P\n0.404816 0.947408 0.280647 P\n0.207524 0.210712 0.079862 O\n0.279290 0.816125 0.315573 O\n0.318834 0.954809 0.122416 O\n0.157095 0.173579 0.406135 O\n0.583750 0.255623 0.123259 O\n0.587819 0.565304 0.237373 O\n0.894526 0.933194 0.338166 O\n0.566247 0.910580 0.262876 O\n0.279716 0.477036 0.020289 O\n0.681166 0.045191 0.877584 O\n0.988177 0.323250 0.983442 O\n0.720284 0.522964 0.979711 O\n0.433753 0.089420 0.737124 O\n0.105474 0.066806 0.661834 O\n0.412181 0.434696 0.762627 O\n0.416250 0.744377 0.876741 O\n0.846924 0.478867 0.296289 O\n0.720710 0.183875 0.684427 O\n0.153076 0.521133 0.703711 O\n0.090815 0.890373 0.826619 O\n0.816168 0.524224 0.723202 O\n0.792476 0.789288 0.920138 O\n0.446373 0.126871 0.432144 O\n0.392747 0.569888 0.570451 O\n0.094704 0.748707 0.533329 O\n0.905296 0.251293 0.466671 O\n0.607253 0.430112 0.429549 O\n0.553627 0.873129 0.567856 O\n0.842905 0.826421 0.593865 O\n0.183832 0.475776 0.276798 O\n0.909185 0.109627 0.173381 O\n0.011823 0.676750 0.016558 O\n",
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"elements": [
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],
"chemical_system": "Cu-Li-O-P",
"density": 3.729023952649568,
"density_atomic": 0.08993600134817986,
"volume": 611.5459790909761,
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"formula_full": "Li6 Cu9 P8 O32",
"formula_reduced": "Li6Cu9(PO4)8",
"formula_anonymous": "A6B8C9D32",
"energy": -366.88418104,
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"updated_at": "2021-11-28T01:38:22.974000Z",
"spacegroup": 2
},
{
"id": "mp-1100992",
"created_at": "2022-09-04T14:47:41.201714Z",
"structure_string": "V12 Cu10 O33\n1.0\n5.521809 0.470407 -1.010463\n1.479619 9.102555 16.502624\n-0.646450 -1.009086 13.458457\nV Cu O\n12 10 33\ndirect\n0.035173 0.240922 0.231138 V\n0.169505 0.572466 0.229042 V\n0.169688 0.895076 0.237957 V\n0.230241 0.274642 0.661412 V\n0.241861 0.592754 0.682913 V\n0.254060 0.939387 0.648129 V\n0.760621 0.058889 0.349460 V\n0.727870 0.402440 0.344392 V\n0.696570 0.752379 0.312464 V\n0.992343 0.097974 0.763170 V\n0.952110 0.432722 0.771089 V\n0.997469 0.759217 0.773208 V\n0.201804 0.568461 0.464875 Cu\n0.251946 0.150955 0.030108 Cu\n0.272709 0.461451 0.056685 Cu\n0.248520 0.811601 0.013533 Cu\n0.616159 0.175484 0.438742 Cu\n0.644922 0.523060 0.424961 Cu\n0.627011 0.808822 0.493793 Cu\n0.740068 0.173949 0.981229 Cu\n0.729124 0.533004 0.968346 Cu\n0.733127 0.874102 0.949436 Cu\n0.055651 0.019640 0.167385 O\n0.038191 0.359461 0.180615 O\n0.090468 0.683270 0.200838 O\n0.066306 0.051864 0.357413 O\n0.041145 0.421339 0.347826 O\n0.011456 0.763785 0.327209 O\n0.326139 0.107069 0.455921 O\n0.267977 0.432694 0.514489 O\n0.316507 0.746539 0.521439 O\n0.273872 0.145570 0.711528 O\n0.258189 0.487298 0.694829 O\n0.310694 0.795892 0.741693 O\n0.415224 0.181103 0.879340 O\n0.431580 0.500131 0.898507 O\n0.414234 0.877745 0.842867 O\n0.572638 0.141897 0.140064 O\n0.576465 0.480824 0.134674 O\n0.558598 0.830870 0.103689 O\n0.739191 0.198452 0.282477 O\n0.534486 0.501179 0.310075 O\n0.530665 0.843440 0.293910 O\n0.721133 0.233430 0.507651 O\n0.699434 0.578839 0.494278 O\n0.728442 0.889598 0.523545 O\n0.912492 0.269128 0.649477 O\n0.922567 0.593889 0.670550 O\n0.935158 0.944871 0.633065 O\n0.932544 0.305853 0.836230 O\n0.962870 0.630561 0.841373 O\n0.952260 0.980393 0.810196 O\n0.038035 0.002595 0.984728 O\n0.034300 0.321224 0.024835 O\n0.015591 0.675235 0.994003 O\n",
"nsites": 55,
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"elements": [
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"Cu",
"O"
],
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"density": 3.9315333086095845,
"density_atomic": 0.07337384098337205,
"volume": 749.5859459294775,
"volume_molar": 8.207476505645568,
"formula_full": "V12 Cu10 O33",
"formula_reduced": "V12Cu10O33",
"formula_anonymous": "A10B12C33",
"energy": -410.5683702600001,
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"updated_at": "2021-11-28T01:38:17.914000Z",
"spacegroup": 1
},
{
"id": "mp-25923",
"created_at": "2022-09-04T14:48:07.598942Z",
"structure_string": "Li6 Mn9 P8 O32\n1.0\n9.285547 0.000000 0.000000\n-3.275083 8.302516 0.000000\n-1.778706 -2.608501 8.535782\nLi Mn P O\n6 9 8 32\ndirect\n0.024122 0.120553 0.361028 Li\n0.268514 0.767923 0.039504 Li\n0.359982 0.313998 0.313595 Li\n0.640018 0.686002 0.686405 Li\n0.731486 0.232077 0.960496 Li\n0.975878 0.879447 0.638972 Li\n0.000000 0.500000 0.500000 Mn\n0.043365 0.302951 0.796596 Mn\n0.422818 0.867336 0.716579 Mn\n0.000000 0.000000 0.000000 Mn\n0.466843 0.717801 0.319091 Mn\n0.500000 0.500000 0.000000 Mn\n0.533157 0.282199 0.680909 Mn\n0.577182 0.132664 0.283421 Mn\n0.956635 0.697049 0.203404 Mn\n0.713098 0.024030 0.600367 P\n0.900589 0.604471 0.834640 P\n0.718725 0.537913 0.341040 P\n0.661087 0.887866 0.045240 P\n0.338913 0.112134 0.954760 P\n0.281275 0.462087 0.658960 P\n0.099411 0.395529 0.165360 P\n0.286902 0.975970 0.399633 P\n0.885125 0.046974 0.685209 O\n0.971651 0.310099 0.999251 O\n0.962424 0.497501 0.727559 O\n0.669694 0.067169 0.098460 O\n0.715191 0.070584 0.446926 O\n0.881468 0.694331 0.435082 O\n0.742202 0.386365 0.384541 O\n0.657623 0.129671 0.716882 O\n0.834238 0.894985 0.104789 O\n0.114875 0.953026 0.314791 O\n0.028349 0.689901 0.000749 O\n0.037576 0.502499 0.272441 O\n0.330306 0.932831 0.901540 O\n0.284809 0.929416 0.553074 O\n0.118532 0.305669 0.564918 O\n0.257798 0.613635 0.615459 O\n0.342377 0.870329 0.283118 O\n0.165762 0.105015 0.895211 O\n0.116203 0.250938 0.228191 O\n0.292499 0.475119 0.836304 O\n0.266596 0.510021 0.153086 O\n0.599987 0.818223 0.864804 O\n0.436480 0.456711 0.629006 O\n0.587790 0.836217 0.561692 O\n0.456343 0.238440 0.886665 O\n0.543657 0.761560 0.113335 O\n0.412210 0.163783 0.438308 O\n0.563520 0.543289 0.370994 O\n0.400013 0.181777 0.135196 O\n0.733404 0.489979 0.846914 O\n0.707501 0.524881 0.163696 O\n0.883797 0.749062 0.771809 O\n",
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"elements": [
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"density_atomic": 0.08357996036009534,
"volume": 658.0524776876941,
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"formula_full": "Li6 Mn9 P8 O32",
"formula_reduced": "Li6Mn9(PO4)8",
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"energy": -436.67209796,
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{
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"chemical_system": "Cr-Li-O-P",
"density": 3.260089600706812,
"density_atomic": 0.08506499143027962,
"volume": 646.5644570725516,
"volume_molar": 7.079458492552515,
"formula_full": "Li6 Cr9 P8 O32",
"formula_reduced": "Li6Cr9(PO4)8",
"formula_anonymous": "A6B8C9D32",
"energy": -439.14002942,
"energy_per_atom": -7.984364171272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.16502942,
"band_gap": 2.7226000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9990851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.839000Z",
"spacegroup": 2
},
{
"id": "mp-757303",
"created_at": "2022-09-04T14:39:35.574235Z",
"structure_string": "Mg17 As6 O32\n1.0\n6.124381 0.000000 0.000000\n0.000000 9.955526 0.000000\n0.000000 3.728143 9.844898\nMg As O\n17 6 32\ndirect\n0.253071 0.265423 0.995302 Mg\n0.500000 0.736087 0.753565 Mg\n0.746929 0.265423 0.995302 Mg\n0.000000 0.269473 0.742302 Mg\n0.241084 0.744728 0.504342 Mg\n0.240451 0.999277 0.739096 Mg\n0.241084 0.255272 0.495658 Mg\n0.000000 0.730527 0.257698 Mg\n0.759549 0.999277 0.739096 Mg\n0.758916 0.744728 0.504342 Mg\n0.758916 0.255272 0.495658 Mg\n0.240451 0.000723 0.260904 Mg\n0.500000 0.263913 0.246435 Mg\n0.253071 0.734577 0.004698 Mg\n0.746929 0.734577 0.004698 Mg\n0.759549 0.000723 0.260904 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.577927 0.807261 As\n0.500000 0.424435 0.689383 As\n0.500000 0.575565 0.310617 As\n0.000000 0.422073 0.192739 As\n0.500000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.000000 0.883772 0.891844 O\n0.000000 0.388232 0.871848 O\n0.231413 0.631913 0.867081 O\n0.500000 0.866805 0.879586 O\n0.217653 0.116073 0.890204 O\n0.000000 0.630363 0.634711 O\n0.500000 0.367400 0.864852 O\n0.768587 0.631913 0.867081 O\n0.291728 0.880328 0.614581 O\n0.500000 0.612847 0.628412 O\n0.782347 0.116073 0.890204 O\n0.708272 0.880328 0.614581 O\n0.000000 0.857941 0.368262 O\n0.000000 0.142059 0.631738 O\n0.269402 0.367800 0.632811 O\n0.500000 0.883771 0.390558 O\n0.730598 0.367800 0.632811 O\n0.000000 0.369637 0.365289 O\n0.269402 0.632200 0.367189 O\n0.500000 0.116229 0.609442 O\n0.500000 0.387153 0.371588 O\n0.217653 0.883927 0.109796 O\n0.291728 0.119672 0.385419 O\n0.730598 0.632200 0.367189 O\n0.000000 0.611768 0.128152 O\n0.708272 0.119672 0.385419 O\n0.500000 0.632600 0.135148 O\n0.231413 0.368087 0.132919 O\n0.782347 0.883927 0.109796 O\n0.000000 0.116228 0.108156 O\n0.500000 0.133195 0.120414 O\n0.768587 0.368087 0.132919 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Mg",
"As",
"O"
],
"chemical_system": "As-Mg-O",
"density": 3.8029266122055456,
"density_atomic": 0.09162733541998722,
"volume": 600.2575513944556,
"volume_molar": 6.572428121364265,
"formula_full": "Mg17 As6 O32",
"formula_reduced": "Mg17(As3O16)2",
"formula_anonymous": "A6B17C32",
"energy": -358.27021918,
"energy_per_atom": -6.51400398509091,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.28621918,
"band_gap": 2.5512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0162497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.044000Z",
"spacegroup": 10
}
]
}