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{
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"results": [
{
"id": "mp-3933",
"created_at": "2022-09-04T14:41:49.054067Z",
"structure_string": "Mg4 P2 N6\n1.0\n2.846738 -4.891862 0.000000\n2.846738 4.891862 0.000000\n0.000000 0.000000 4.761235\nMg P N\n4 2 6\ndirect\n0.502914 0.829198 0.472268 Mg\n0.829198 0.502914 0.472268 Mg\n0.497086 0.170802 0.972268 Mg\n0.170802 0.497086 0.972268 Mg\n0.161663 0.161663 0.491315 P\n0.838337 0.838337 0.991315 P\n0.890487 0.890487 0.344570 N\n0.109513 0.109513 0.844570 N\n0.443366 0.162451 0.419739 N\n0.556634 0.837549 0.919739 N\n0.162451 0.443366 0.419739 N\n0.837549 0.556634 0.919739 N\n",
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"formula_full": "Mg4 P2 N6",
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"spacegroup": 36
},
{
"id": "mp-1234072",
"created_at": "2022-09-04T14:41:51.665009Z",
"structure_string": "Ca1 Te4 H4 O6 F8\n1.0\n5.577020 0.231777 0.083415\n3.055034 5.946081 0.111571\n2.969634 0.285172 11.436239\nCa Te H O F\n1 4 4 6 8\ndirect\n0.358619 0.659834 0.225602 Ca\n0.799692 0.239928 0.859658 Te\n0.948501 0.761418 0.061570 Te\n0.465304 0.733769 0.600670 Te\n0.832790 0.233142 0.425045 Te\n0.202460 0.243573 0.712853 H\n0.850692 0.860441 0.390238 H\n0.692804 0.754658 0.750801 H\n0.097184 0.225942 0.220410 H\n0.762381 0.563000 0.473416 O\n0.955164 0.045815 0.994690 O\n0.644540 0.639524 0.734581 O\n0.932177 0.353978 0.265872 O\n0.116981 0.141229 0.724018 O\n0.949906 0.938271 0.337066 O\n0.433210 0.423543 0.379331 F\n0.428379 0.443593 0.654613 F\n0.496858 0.920534 0.139687 F\n0.789596 0.964793 0.812051 F\n0.245633 0.083480 0.421255 F\n0.645649 0.940498 0.567958 F\n0.409054 0.546003 0.042730 F\n0.988427 0.397617 0.896358 F\n",
"nsites": 23,
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"elements": [
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"Te",
"H",
"O",
"F"
],
"chemical_system": "Ca-F-H-O-Te",
"density": 3.605022305622558,
"density_atomic": 0.06222218148868559,
"volume": 369.6430991282794,
"volume_molar": 9.678446843100573,
"formula_full": "Ca1 Te4 H4 O6 F8",
"formula_reduced": "CaTe4H4(O3F4)2",
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"energy": -118.40986508999998,
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"updated_at": "2021-11-28T01:35:28.634000Z",
"spacegroup": 1
},
{
"id": "mp-554228",
"created_at": "2022-09-04T14:41:53.619371Z",
"structure_string": "Na8 V4 O4 F16\n1.0\n6.679606 0.000448 1.527052\n1.510398 7.976194 1.708387\n0.004969 -0.007114 8.295751\nNa V O F\n8 4 4 16\ndirect\n0.625144 0.000249 0.793962 Na\n0.125144 0.793962 0.000249 Na\n0.374856 0.999751 0.206038 Na\n0.874856 0.206038 0.999751 Na\n0.966775 0.568646 0.762073 Na\n0.466775 0.762073 0.568646 Na\n0.033225 0.431354 0.237927 Na\n0.533225 0.237927 0.431354 Na\n0.917190 0.871486 0.399211 V\n0.082810 0.128514 0.600789 V\n0.582810 0.600789 0.128514 V\n0.417190 0.399211 0.871486 V\n0.011836 0.315921 0.655053 O\n0.511836 0.655053 0.315921 O\n0.488164 0.344947 0.684079 O\n0.988164 0.684079 0.344947 O\n0.272568 0.627609 0.796289 F\n0.227432 0.203711 0.372391 F\n0.727432 0.372391 0.203711 F\n0.772568 0.796289 0.627609 F\n0.650780 0.963813 0.342645 F\n0.849220 0.657355 0.036187 F\n0.150780 0.342645 0.963813 F\n0.349220 0.036187 0.657355 F\n0.962058 0.003026 0.815140 F\n0.037942 0.996974 0.184860 F\n0.462058 0.815140 0.003026 F\n0.537942 0.184860 0.996974 F\n0.155719 0.888208 0.491497 F\n0.844281 0.111792 0.508503 F\n0.655719 0.491497 0.888208 F\n0.344281 0.508503 0.111792 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Na-O-V",
"density": 2.839045967391547,
"density_atomic": 0.0724017480862549,
"volume": 441.97827878240196,
"volume_molar": 8.317673149031707,
"formula_full": "Na8 V4 O4 F16",
"formula_reduced": "Na2VOF4",
"formula_anonymous": "ABC2D4",
"energy": -192.15577343,
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"band_gap": 2.9918,
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"updated_at": "2021-11-28T01:35:30.418000Z",
"spacegroup": 15
},
{
"id": "mp-998417",
"created_at": "2022-09-04T14:41:52.066748Z",
"structure_string": "Cs1 Sr1 I3\n1.0\n4.576151 4.577025 0.000000\n-4.576151 4.577025 0.000000\n0.000000 0.014678 6.464792\nCs Sr I\n1 1 3\ndirect\n0.001758 0.001758 0.999585 Cs\n0.505731 0.505731 0.517708 Sr\n0.002374 0.499111 0.513510 I\n0.487754 0.487754 0.016780 I\n0.499111 0.002374 0.513510 I\n",
"nsites": 5,
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"elements": [
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"Sr",
"I"
],
"chemical_system": "Cs-I-Sr",
"density": 3.6866164653866442,
"density_atomic": 0.018462980935900427,
"volume": 270.812173687388,
"volume_molar": 32.61738058934037,
"formula_full": "Cs1 Sr1 I3",
"formula_reduced": "CsSrI3",
"formula_anonymous": "ABC3",
"energy": -16.46871662,
"energy_per_atom": -3.293743324,
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"energy_uncorrected": -15.33171662,
"band_gap": 3.6132,
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"updated_at": "2021-11-28T01:35:34.244000Z",
"spacegroup": 8
},
{
"id": "mp-1196516",
"created_at": "2022-09-04T14:41:54.992271Z",
"structure_string": "P14 H108 Ir4 C36 Cl2 F12\n1.0\n9.419019 -0.010846 3.243842\n-0.592527 15.297855 1.882715\n0.101739 0.050281 14.979677\nP H Ir C Cl F\n14 108 4 36 2 12\ndirect\n0.702043 0.934667 0.178850 P\n0.297957 0.065333 0.821150 P\n0.923147 0.972553 0.299952 P\n0.076853 0.027447 0.700048 P\n0.687068 0.841948 0.479857 P\n0.312932 0.158052 0.520143 P\n0.634566 0.551519 0.253426 P\n0.365434 0.448481 0.746574 P\n0.934117 0.484415 0.294423 P\n0.065883 0.515585 0.705577 P\n0.095334 0.631626 0.098874 P\n0.904666 0.368374 0.901126 P\n0.631361 0.755252 0.853749 P\n0.368639 0.244748 0.146251 P\n0.831969 0.071663 0.099222 H\n0.168031 0.928337 0.900778 H\n0.662533 0.067812 0.082802 H\n0.337467 0.932188 0.917198 H\n0.674181 0.089421 0.193997 H\n0.325819 0.910579 0.806003 H\n0.810886 0.814392 0.098961 H\n0.189114 0.185608 0.901039 H\n0.737712 0.883188 0.022763 H\n0.262288 0.116812 0.977237 H\n0.901885 0.914776 0.037463 H\n0.098115 0.085224 0.962537 H\n0.443048 0.947004 0.243460 H\n0.556952 0.052996 0.756540 H\n0.501094 0.923612 0.122701 H\n0.498906 0.076388 0.877299 H\n0.489467 0.838358 0.217620 H\n0.510533 0.161642 0.782380 H\n0.854949 0.086725 0.404301 H\n0.145051 0.913275 0.595699 H\n0.026473 0.112155 0.313126 H\n0.973527 0.887845 0.686874 H\n0.866468 0.125157 0.284766 H\n0.133532 0.874843 0.715234 H\n0.079928 0.860087 0.324252 H\n0.920072 0.139913 0.675748 H\n0.136326 0.962709 0.347658 H\n0.863674 0.037291 0.652342 H\n0.990142 0.898726 0.434602 H\n0.009858 0.101274 0.565398 H\n0.018678 0.044425 0.134676 H\n0.981322 0.955575 0.865324 H\n0.156004 0.002050 0.176285 H\n0.843996 0.997950 0.823715 H\n0.044841 0.929122 0.143982 H\n0.955159 0.070878 0.856018 H\n0.473156 0.748617 0.510143 H\n0.526844 0.251383 0.489857 H\n0.477566 0.790028 0.615606 H\n0.522434 0.209972 0.384394 H\n0.428718 0.859134 0.527072 H\n0.571282 0.140866 0.472928 H\n0.885636 0.757742 0.501330 H\n0.114364 0.242258 0.498670 H\n0.729223 0.734967 0.604755 H\n0.270777 0.265033 0.395245 H\n0.744972 0.690138 0.496660 H\n0.255028 0.309862 0.503340 H\n0.632590 0.979564 0.543063 H\n0.367410 0.020436 0.456937 H\n0.664656 0.898651 0.630351 H\n0.335344 0.101349 0.369649 H\n0.809785 0.951769 0.533272 H\n0.190215 0.048231 0.466728 H\n0.603505 0.400670 0.331884 H\n0.396495 0.599330 0.668116 H\n0.457778 0.428769 0.290947 H\n0.542222 0.571231 0.709053 H\n0.625639 0.406511 0.208696 H\n0.374361 0.593489 0.791304 H\n0.541332 0.667433 0.346038 H\n0.458668 0.332567 0.653962 H\n0.402224 0.585476 0.365952 H\n0.597776 0.414524 0.634048 H\n0.535369 0.568680 0.422392 H\n0.464631 0.431320 0.577608 H\n0.597167 0.561780 0.098620 H\n0.402833 0.438220 0.901380 H\n0.444247 0.591840 0.190111 H\n0.555753 0.408160 0.809889 H\n0.594919 0.666412 0.136867 H\n0.405081 0.333588 0.863133 H\n0.044091 0.362692 0.209535 H\n0.955909 0.637308 0.790465 H\n0.984973 0.332543 0.335488 H\n0.015027 0.667457 0.664512 H\n0.858752 0.340795 0.273211 H\n0.141248 0.659205 0.726789 H\n0.082004 0.578862 0.343168 H\n0.917996 0.421138 0.656832 H\n0.111014 0.466059 0.376072 H\n0.888986 0.533941 0.623928 H\n0.190812 0.516484 0.255917 H\n0.809188 0.483516 0.744083 H\n0.702242 0.453052 0.422262 H\n0.297758 0.546948 0.577738 H\n0.846476 0.425505 0.464756 H\n0.153524 0.574495 0.535244 H\n0.804609 0.537765 0.443158 H\n0.195391 0.462235 0.556842 H\n0.983762 0.715347 0.991015 H\n0.016238 0.284653 0.008985 H\n0.174304 0.728112 0.947217 H\n0.825696 0.271888 0.052783 H\n0.088490 0.629885 0.937800 H\n0.911510 0.370115 0.062200 H\n0.225298 0.695873 0.189364 H\n0.774702 0.304127 0.810636 H\n0.309917 0.727989 0.063523 H\n0.690083 0.272011 0.936477 H\n0.148305 0.776276 0.127939 H\n0.851695 0.223724 0.872061 H\n0.166210 0.497968 0.031377 H\n0.833790 0.502032 0.968623 H\n0.316746 0.573729 0.000577 H\n0.683254 0.426271 0.999423 H\n0.251967 0.510744 0.115624 H\n0.748033 0.489256 0.884376 H\n0.743558 0.882855 0.317992 Ir\n0.256442 0.117145 0.682008 Ir\n0.871996 0.591362 0.207425 Ir\n0.128004 0.408638 0.792575 Ir\n0.718983 0.051825 0.134085 C\n0.281017 0.948175 0.865915 C\n0.796348 0.882547 0.073172 C\n0.203652 0.117453 0.926828 C\n0.515352 0.908397 0.192553 C\n0.484648 0.091603 0.807447 C\n0.917755 0.084949 0.329068 C\n0.082245 0.915051 0.670932 C\n0.043789 0.919131 0.358230 C\n0.956211 0.080869 0.641770 C\n0.047625 0.988676 0.176556 C\n0.952375 0.011324 0.823444 C\n0.497933 0.806634 0.538474 C\n0.502067 0.193366 0.461526 C\n0.769305 0.747342 0.526363 C\n0.230695 0.252658 0.473637 C\n0.699919 0.925527 0.554428 C\n0.300081 0.074473 0.445572 C\n0.573540 0.436408 0.273652 C\n0.426460 0.563592 0.726348 C\n0.514786 0.596854 0.357465 C\n0.485214 0.403146 0.642535 C\n0.561285 0.597206 0.160781 C\n0.438715 0.402794 0.839219 C\n0.957943 0.369160 0.276262 C\n0.042057 0.630840 0.723738 C\n0.095887 0.513744 0.319570 C\n0.904113 0.486256 0.680430 C\n0.809573 0.473507 0.418150 C\n0.190427 0.526493 0.581850 C\n0.083138 0.681416 0.982992 C\n0.916862 0.318584 0.017008 C\n0.207026 0.715699 0.121510 C\n0.792974 0.284301 0.878490 C\n0.220408 0.545705 0.057893 C\n0.779592 0.454295 0.942107 C\n0.800097 0.736735 0.260004 Cl\n0.199903 0.263265 0.739996 Cl\n0.555918 0.818523 0.935222 F\n0.444082 0.181477 0.064778 F\n0.766411 0.744179 0.893049 F\n0.233589 0.255821 0.106951 F\n0.706878 0.692176 0.771464 F\n0.293122 0.307824 0.228536 F\n0.496888 0.766697 0.813182 F\n0.503112 0.233303 0.186818 F\n0.713459 0.841876 0.779316 F\n0.286541 0.158124 0.220684 F\n0.549275 0.668954 0.927252 F\n0.450725 0.331046 0.072748 F\n",
"nsites": 176,
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"elements": [
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"H",
"Ir",
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-Ir-P",
"density": 1.5759281866086337,
"density_atomic": 0.08177305807253206,
"volume": 2152.298130319272,
"volume_molar": 7.364455851288341,
"formula_full": "P14 H108 Ir4 C36 Cl2 F12",
"formula_reduced": "P7H54Ir2C18ClF6",
"formula_anonymous": "AB2C6D7E18F54",
"energy": -912.1300791799998,
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"spacegroup": 2
},
{
"id": "mp-754592",
"created_at": "2022-09-04T14:41:48.194613Z",
"structure_string": "Li16 Fe4 O4 F16\n1.0\n6.802433 0.000000 0.000000\n0.000000 0.000000 -8.007036\n0.000000 6.802433 -0.000001\nLi Fe O F\n16 4 4 16\ndirect\n0.292048 0.233965 0.090738 Li\n0.792048 0.483965 0.590738 Li\n0.292048 0.733965 0.090738 Li\n0.792048 0.983965 0.590738 Li\n0.409262 0.983965 0.792048 Li\n0.909262 0.233965 0.292048 Li\n0.409262 0.483965 0.792048 Li\n0.909262 0.733965 0.292048 Li\n0.590738 0.483965 0.207952 Li\n0.090738 0.733965 0.707952 Li\n0.590738 0.983965 0.207952 Li\n0.090738 0.233965 0.707952 Li\n0.707952 0.233965 0.909262 Li\n0.207952 0.483965 0.409262 Li\n0.707952 0.733965 0.909262 Li\n0.207952 0.983965 0.409262 Li\n0.000000 0.484178 0.000000 Fe\n0.500000 0.734178 0.500000 Fe\n0.000000 0.984178 0.000000 Fe\n0.500000 0.234178 0.500000 Fe\n0.000000 0.234064 0.000000 O\n0.500000 0.484064 0.500000 O\n0.000000 0.734064 0.000000 O\n0.500000 0.984064 0.500000 O\n0.309157 0.483975 0.102887 F\n0.809157 0.733975 0.602887 F\n0.309157 0.983975 0.102887 F\n0.809157 0.233975 0.602887 F\n0.397113 0.233975 0.809157 F\n0.897113 0.483975 0.309157 F\n0.397113 0.733975 0.809157 F\n0.897113 0.983975 0.309157 F\n0.602887 0.233975 0.190843 F\n0.102887 0.483975 0.690843 F\n0.602887 0.733975 0.190843 F\n0.102887 0.983975 0.690843 F\n0.690843 0.983975 0.897113 F\n0.190843 0.233975 0.397113 F\n0.690843 0.483975 0.897113 F\n0.190843 0.733975 0.397113 F\n",
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"formula_full": "Li16 Fe4 O4 F16",
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},
{
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