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{
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"results": [
{
"id": "jvasp-103941",
"created_at": "2022-09-04T14:36:50.883609Z",
"updated_at": "2022-09-04T14:36:50.883632Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.593207 -0.190341 1.130152\n-0.293051 5.854484 1.670779\n0.014021 -0.034117 7.148473\nMg H C O\n2 4 6 8\ndirect\n0.336093 0.142048 0.596092 Mg\n0.064401 0.212487 0.115880 Mg\n0.455521 0.677339 0.650010 H\n0.298896 0.834765 0.031764 H\n0.792987 0.601517 0.534481 H\n0.622159 0.694397 0.060965 H\n0.425002 0.757558 0.138609 C\n0.669771 0.636879 0.673443 C\n0.527298 0.927327 0.233390 C\n0.246078 0.546713 0.289189 C\n0.626100 0.411232 0.836509 C\n0.829243 0.851262 0.684378 C\n0.392944 0.278036 0.857659 O\n0.802343 0.359402 0.942144 O\n0.319662 0.463387 0.451438 O\n0.722210 0.039826 0.623368 O\n0.792707 0.936918 0.235286 O\n0.068433 0.849416 0.736952 O\n0.342949 0.054889 0.306388 O\n0.040448 0.459840 0.239343 O\n",
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"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
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{
"id": "jvasp-45175",
"created_at": "2022-09-04T14:38:07.222627Z",
"updated_at": "2022-09-04T14:38:07.222652Z",
"structure_string": "Li4 Cr8 O16\n1.0\n5.777482 0.000055 -0.000064\n-2.888693 5.003363 0.000127\n0.000298 -0.000517 9.298553\nLi Cr O\n4 8 16\ndirect\n0.333319 0.666685 0.892002 Li\n0.999961 0.999954 0.996517 Li\n0.000039 -0.000008 0.496516 Li\n0.666682 0.333366 0.392002 Li\n0.829374 0.170647 0.712217 Cr\n0.829366 0.658747 0.712228 Cr\n0.341252 0.170641 0.712226 Cr\n0.666655 0.333335 0.988387 Cr\n0.170626 0.341271 0.212217 Cr\n0.333346 0.666680 0.488387 Cr\n0.170635 0.829381 0.212228 Cr\n0.658748 0.829390 0.212227 Cr\n0.332399 0.166208 0.102310 O\n0.833781 0.667571 0.102331 O\n0.666651 0.333341 0.600108 O\n0.520885 0.041780 0.841576 O\n0.520884 0.479136 0.841583 O\n0.667602 0.833809 0.602310 O\n0.479116 0.520895 0.341576 O\n0.041779 0.520905 0.341591 O\n0.166218 0.332439 0.602319 O\n-0.000002 0.000019 0.808525 O\n0.000002 0.000021 0.308525 O\n0.333349 0.666690 0.100108 O\n0.958222 0.479129 0.841591 O\n0.166220 0.833790 0.602330 O\n0.479116 0.958253 0.341583 O\n0.833782 0.166222 0.102320 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.3227189403060065,
"density_atomic": 0.10416927924302548,
"volume": 268.79325846804016,
"volume_molar": 5.781110135119999,
"formula_full": "Li4 Cr8 O16",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 186
},
{
"id": "jvasp-36813",
"created_at": "2022-09-04T14:38:29.860881Z",
"updated_at": "2022-09-04T14:38:29.860905Z",
"structure_string": "Mg2 Cu2 O4\n1.0\n-0.000000 0.000000 3.042809\n5.148928 -0.019047 -0.000000\n-1.558476 4.907441 0.000000\nMg Cu O\n2 2 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.084319 0.249999 0.750000 O\n0.915681 0.750000 0.250000 O\n0.500000 0.250000 0.250000 O\n0.500000 0.750000 0.749999 O\n",
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],
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"density_atomic": 0.10417269202022683,
"volume": 76.79555788427422,
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"formula_full": "Mg2 Cu2 O4",
"formula_reduced": "MgCuO2",
"formula_anonymous": "ABC2",
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"spacegroup": 67
},
{
"id": "jvasp-93395",
"created_at": "2022-09-04T14:36:07.699577Z",
"updated_at": "2022-09-04T14:36:07.699599Z",
"structure_string": "Al2 O4\n1.0\n0.000000 -0.000000 2.971047\n3.643734 -0.000000 0.000000\n-0.000000 5.320354 -1.485523\nAl O\n2 4\ndirect\n0.667241 0.250000 0.334480 Al\n0.332761 0.749999 0.665519 Al\n0.294890 0.250000 0.589778 O\n0.705112 0.749999 0.410222 O\n0.058864 0.250000 0.117727 O\n0.941138 0.749999 0.882272 O\n",
"nsites": 6,
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],
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"spacegroup": 63
},
{
"id": "jvasp-112218",
"created_at": "2022-09-04T14:38:46.780862Z",
"updated_at": "2022-09-04T14:38:46.780884Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.241135 -0.005424 0.848472\n1.440230 5.592356 1.656063\n0.161042 -0.154706 7.276919\nSn H C F\n2 8 4 4\ndirect\n0.446696 0.595574 0.479221 Sn\n0.159683 0.109162 0.984497 Sn\n0.093299 0.488726 0.136073 H\n0.494025 0.270813 0.279576 H\n0.827812 0.197193 0.405581 H\n0.766555 0.539379 0.007678 H\n0.626390 0.922713 0.585272 H\n0.356498 0.690448 0.894269 H\n0.968643 0.837787 0.824626 H\n0.233733 0.055533 0.513913 H\n0.689637 0.336447 0.302949 C\n0.903964 0.412703 0.117186 C\n0.378081 0.902088 0.602978 C\n0.219379 0.852883 0.809177 C\n0.151753 0.834716 0.242201 F\n-0.015412 0.519457 0.551947 F\n0.462724 0.336566 0.746982 F\n0.622037 0.030227 0.062348 F\n",
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"volume_molar": 5.780663208360265,
"formula_full": "Sn2 H8 C4 F4",
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"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-20860",
"created_at": "2022-09-04T14:38:34.378161Z",
"updated_at": "2022-09-04T14:38:34.378190Z",
"structure_string": "Li20 Zn8 O18\n1.0\n9.745060 0.000000 0.000000\n0.000000 9.745060 0.000000\n-0.000000 0.000000 4.649497\nLi Zn O\n20 8 18\ndirect\n0.143717 0.687442 0.787371 Li\n0.356283 0.812558 0.712630 Li\n0.643717 0.187442 0.712630 Li\n0.000000 0.500000 0.323769 Li\n0.000000 0.500000 0.823769 Li\n0.500000 0.000000 0.176232 Li\n0.500000 0.000000 0.676232 Li\n0.187442 0.643717 0.287371 Li\n0.143717 0.312558 0.787371 Li\n0.812558 0.356283 0.287371 Li\n0.856283 0.687442 0.787371 Li\n0.687442 0.856283 0.212629 Li\n0.312558 0.856283 0.212629 Li\n0.356283 0.187442 0.712630 Li\n0.643717 0.812558 0.712630 Li\n0.687442 0.143717 0.212629 Li\n0.187442 0.356283 0.287371 Li\n0.812558 0.643717 0.287371 Li\n0.856283 0.312558 0.787371 Li\n0.312558 0.143717 0.212629 Li\n0.662828 0.500000 0.767615 Zn\n0.000000 0.837172 0.267615 Zn\n0.337172 0.500000 0.767615 Zn\n0.000000 0.162828 0.267615 Zn\n0.500000 0.662828 0.232385 Zn\n0.837172 0.000000 0.732386 Zn\n0.162828 0.000000 0.732386 Zn\n0.500000 0.337172 0.232385 Zn\n0.174587 0.825413 0.500000 O\n0.500000 0.843320 0.435710 O\n0.343320 0.000000 0.935711 O\n0.656680 0.000000 0.935711 O\n0.500000 0.156680 0.435710 O\n0.000000 0.343320 0.064290 O\n0.000000 0.656680 0.064290 O\n0.843320 0.500000 0.564290 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.674587 0.325413 0.000000 O\n0.825413 0.825413 0.500000 O\n0.174587 0.174587 0.500000 O\n0.325413 0.674587 0.000000 O\n0.825413 0.174587 0.500000 O\n0.674587 0.674587 0.000000 O\n0.156680 0.500000 0.564290 O\n0.325413 0.325413 0.000000 O\n",
"nsites": 46,
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"elements": [
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],
"chemical_system": "Li-O-Zn",
"density": 3.573014801394474,
"density_atomic": 0.10417963344963094,
"volume": 441.54503598095505,
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"formula_full": "Li20 Zn8 O18",
"formula_reduced": "Li10Zn4O9",
"formula_anonymous": "A4B9C10",
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"spacegroup": 137
},
{
"id": "jvasp-117201",
"created_at": "2022-09-04T14:38:51.476130Z",
"updated_at": "2022-09-04T14:38:51.476151Z",
"structure_string": "Mn1 Zn3 Fe8 O16\n1.0\n5.749935 -0.000000 0.000000\n0.000000 5.749935 0.000000\n-0.000000 -0.000000 8.128060\nMn Zn Fe O\n1 3 8 16\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.747918 Zn\n-0.000000 0.500000 0.252082 Zn\n-0.000000 0.746865 0.876807 Fe\n0.500000 0.251562 0.371325 Fe\n0.746865 0.000000 0.123193 Fe\n0.251562 0.500000 0.628675 Fe\n0.253135 0.000000 0.123193 Fe\n-0.000000 0.253135 0.876807 Fe\n0.500000 0.748439 0.371325 Fe\n0.748439 0.500000 0.628675 Fe\n0.500000 0.237482 0.128375 O\n0.762519 0.500000 0.871625 O\n0.277426 0.000000 0.359039 O\n0.237482 0.500000 0.871625 O\n0.722575 0.000000 0.359039 O\n-0.000000 0.722575 0.640961 O\n-0.000000 0.222158 0.113223 O\n-0.000000 0.777843 0.113223 O\n0.222158 0.000000 0.886777 O\n0.724495 0.500000 0.390899 O\n0.777843 0.000000 0.886777 O\n0.275506 0.500000 0.390899 O\n0.500000 0.762519 0.128375 O\n0.500000 0.275506 0.609101 O\n0.500000 0.724495 0.609101 O\n-0.000000 0.277426 0.640961 O\n",
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"formula_full": "Mn1 Zn3 Fe8 O16",
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{
"id": "jvasp-112056",
"created_at": "2022-09-04T14:38:44.058877Z",
"updated_at": "2022-09-04T14:38:44.058905Z",
"structure_string": "H12 C14 S2 N4\n1.0\n5.449074 0.015182 0.030190\n0.200088 7.254472 0.112026\n-0.066141 0.113825 7.771132\nH C S N\n12 14 2 4\ndirect\n0.027897 0.883675 0.372696 H\n0.808202 0.615772 0.581624 H\n0.823142 0.641695 0.899276 H\n0.543280 0.381594 0.906953 H\n0.532446 0.362812 0.591080 H\n0.339718 0.379148 0.360236 H\n0.391187 0.461611 0.135350 H\n0.842917 0.140280 0.893096 H\n0.976902 0.970936 0.138104 H\n0.562253 0.881637 0.933074 H\n0.576559 0.860017 0.613197 H\n0.857314 0.116768 0.573471 H\n0.168929 0.488455 0.564695 C\n0.970260 0.567038 0.652774 C\n0.977825 0.580207 0.831970 C\n0.182838 0.511968 0.924809 C\n0.383379 0.435401 0.835019 C\n0.377085 0.424437 0.658826 C\n0.069336 0.532359 0.243790 C\n0.411772 0.938673 0.853765 C\n0.004315 0.080685 0.830637 C\n0.201327 0.012076 0.932362 C\n0.419426 0.926167 0.674671 C\n0.218081 0.987232 0.574502 C\n0.300635 0.018106 0.253152 C\n0.012406 0.068040 0.653216 C\n0.573726 0.124398 0.253452 S\n0.788788 0.639053 0.241490 S\n0.185977 0.459044 0.387322 N\n0.190711 0.946818 0.396622 N\n0.155903 0.001270 0.111395 N\n0.217786 0.510446 0.103982 N\n",
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],
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{
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"structure_string": "Tb1 H3 C3 O6\n1.0\n5.222342 3.015120 1.320518\n-5.222342 3.015120 1.320518\n0.000000 -6.030241 1.320518\nTb H C O\n1 3 3 6\ndirect\n0.000140 0.000140 0.000140 Tb\n0.842969 0.358782 0.358782 H\n0.358782 0.358782 0.842970 H\n0.358782 0.842969 0.358782 H\n0.145311 0.606569 0.606569 C\n0.606569 0.606569 0.145311 C\n0.606569 0.145311 0.606569 C\n0.279673 0.885459 0.885459 O\n0.885459 0.885459 0.279673 O\n0.885459 0.279673 0.885459 O\n0.337550 0.589875 0.589875 O\n0.589875 0.589875 0.337550 O\n0.589875 0.337550 0.589875 O\n",
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],
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"density_atomic": 0.10420242297168436,
"volume": 124.75717578594674,
"volume_molar": 5.7792713338695,
"formula_full": "Tb1 H3 C3 O6",
"formula_reduced": "TbH3(CO2)3",
"formula_anonymous": "AB3C3D6",
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{
"id": "jvasp-44649",
"created_at": "2022-09-04T14:38:10.138295Z",
"updated_at": "2022-09-04T14:38:10.138320Z",
"structure_string": "Li1 Zn1 Fe4 O8\n1.0\n-0.000000 3.979385 3.979385\n3.979385 -0.000000 3.979385\n4.154571 4.154571 -0.175185\nLi Zn Fe O\n1 1 4 8\ndirect\n0.000572 0.000572 0.998284 Li\n0.629459 0.629459 0.111623 Zn\n0.247984 0.247984 0.256047 Fe\n0.621290 0.127229 0.630192 Fe\n0.127229 0.621290 0.630192 Fe\n0.621290 0.621290 0.630192 Fe\n0.852966 0.374257 0.398521 O\n0.374257 0.374257 0.398521 O\n0.374257 0.852966 0.398521 O\n0.377407 0.377407 0.867780 O\n0.879133 0.405749 0.835987 O\n0.859277 0.859277 0.422169 O\n0.405749 0.879133 0.835987 O\n0.879133 0.879133 0.835987 O\n",
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],
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"formula_full": "Li1 Zn1 Fe4 O8",
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{
"id": "jvasp-30444",
"created_at": "2022-09-04T14:38:04.116170Z",
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"structure_string": "Mg2 H8 N4 O16\n1.0\n5.645984 0.000000 0.034188\n0.000000 5.966101 0.000000\n-0.082272 0.000000 8.546176\nMg H N O\n2 8 4 16\ndirect\n0.000000 0.500001 0.000000 Mg\n0.999998 0.000000 0.500001 Mg\n0.581158 0.276114 -0.011469 H\n0.218087 0.834556 0.110804 H\n0.781911 0.334554 0.389198 H\n0.418843 0.776115 0.511471 H\n0.581157 0.223885 0.488530 H\n0.218088 0.665445 0.610804 H\n0.781912 0.165445 0.889197 H\n0.418844 0.723886 0.011470 H\n0.252673 0.149201 0.800548 N\n0.747328 0.649203 0.699453 N\n0.747327 0.850798 0.199452 N\n0.252672 0.350796 0.300547 N\n0.246192 0.749099 0.513373 O\n0.948416 0.614803 0.764678 O\n0.561622 0.574586 0.754970 O\n0.438380 0.074587 0.745032 O\n0.051583 0.114803 0.735323 O\n0.743171 0.765729 0.572693 O\n0.753808 0.250900 0.486627 O\n0.246191 0.750901 0.013374 O\n0.948417 0.885197 0.264679 O\n0.561620 0.925412 0.254969 O\n0.438378 0.425415 0.245030 O\n0.051584 0.385197 0.235323 O\n0.743172 0.734271 0.072692 O\n0.256828 0.265728 0.927308 O\n0.256829 0.234272 0.427308 O\n0.753809 0.249098 0.986628 O\n",
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"formula_full": "Mg2 H8 N4 O16",
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{
"id": "jvasp-42528",
"created_at": "2022-09-04T14:37:28.786028Z",
"updated_at": "2022-09-04T14:37:28.786045Z",
"structure_string": "Li3 Mn5 Cu2 O12\n1.0\n5.046040 0.091029 -0.080478\n2.230798 4.527069 0.080478\n-0.558583 0.880171 9.356721\nLi Mn Cu O\n3 5 2 12\ndirect\n0.315241 0.860628 0.987361 Li\n0.860629 0.315240 0.512639 Li\n0.917380 0.917380 0.750000 Li\n0.077194 0.077193 0.250000 Mn\n0.419423 0.419423 0.250000 Mn\n0.579379 0.579378 0.750000 Mn\n0.506977 0.997274 0.507156 Mn\n0.997275 0.506977 0.992844 Mn\n0.260881 0.260881 0.750000 Cu\n0.754692 0.754692 0.250000 Cu\n0.654821 0.809430 0.882378 O\n0.741397 0.425930 0.144063 O\n0.753012 0.081312 0.365433 O\n0.425930 0.741397 0.355937 O\n0.567327 0.275955 0.637606 O\n0.164388 0.309322 0.377603 O\n0.275956 0.567327 0.862394 O\n0.309323 0.164387 0.122397 O\n0.081312 0.753012 0.134566 O\n0.942134 0.259892 0.861569 O\n0.259893 0.942133 0.638430 O\n0.809430 0.654820 0.617621 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.834054019121317,
"density_atomic": 0.10420628712602134,
"volume": 211.1196992691469,
"volume_molar": 5.77905702821669,
"formula_full": "Li3 Mn5 Cu2 O12",
"formula_reduced": "Li3Mn5(CuO6)2",
"formula_anonymous": "A2B3C5D12",
"energy_above_hull": 2.890199050313479,
"spacegroup": 5
}
]
}