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{
"id": "jvasp-32126",
"created_at": "2022-09-04T14:38:06.066275Z",
"updated_at": "2022-09-04T14:38:06.066301Z",
"structure_string": "Yb1 Mg16 Al12\n1.0\n7.477749 -4.317280 3.052779\n-0.000000 8.634562 3.052779\n-7.477749 -4.317280 3.052779\nYb Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.396168 0.396168 0.714749 Mg\n0.285253 0.681419 0.681421 Mg\n0.645776 0.645776 0.645776 Mg\n0.000000 0.318580 0.603831 Mg\n0.318580 0.999999 0.603832 Mg\n0.396168 0.714749 0.396168 Mg\n0.714749 0.396168 0.396168 Mg\n0.681420 0.285253 0.681420 Mg\n0.603832 0.999999 0.318580 Mg\n0.999999 0.603831 0.318580 Mg\n0.681421 0.681419 0.285253 Mg\n0.000000 0.354223 0.000000 Mg\n0.354223 0.000000 0.000000 Mg\n0.603831 0.318580 0.000000 Mg\n0.318580 0.603831 0.999999 Mg\n0.000000 0.000000 0.354223 Mg\n0.630542 0.999999 0.812509 Al\n0.999999 0.812508 0.630542 Al\n0.812509 0.999999 0.630542 Al\n0.369459 0.181967 0.369459 Al\n0.181967 0.369459 0.369459 Al\n0.630542 0.812508 0.999999 Al\n0.187491 0.818031 0.187491 Al\n0.369459 0.369459 0.181967 Al\n0.812509 0.630541 0.999999 Al\n0.999999 0.630541 0.812509 Al\n0.818032 0.187490 0.187491 Al\n0.187491 0.187490 0.818032 Al\n",
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{
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"structure_string": "Mg1 H1 N1\n1.0\n-0.000000 2.358827 2.358827\n2.358827 0.000000 2.358827\n2.358827 2.358827 0.000000\nMg H N\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 H\n0.000000 0.000000 0.000000 N\n",
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{
"id": "jvasp-29834",
"created_at": "2022-09-04T14:37:33.665045Z",
"updated_at": "2022-09-04T14:37:33.665069Z",
"structure_string": "Al4 H12 O12\n1.0\n-4.196501 2.715938 4.463244\n4.729913 -2.043882 5.073098\n4.093071 2.126203 -5.712395\nAl H O\n4 12 12\ndirect\n0.458738 0.833258 0.286790 Al\n0.544411 0.154964 0.704724 Al\n0.959854 0.662412 0.617656 Al\n0.037083 0.329349 0.376376 Al\n0.829939 0.599230 0.850798 H\n0.164641 0.383494 0.139677 H\n0.503576 0.932098 0.014917 H\n0.683942 0.834873 0.736785 H\n0.309174 0.147009 0.240577 H\n0.404595 0.181480 0.949197 H\n0.176557 0.694878 0.452958 H\n0.361775 0.482954 0.048143 H\n0.624237 0.511689 0.937008 H\n0.940818 0.941529 0.200001 H\n0.978363 0.964972 0.528367 H\n0.819547 0.290492 0.539793 H\n0.579752 0.169299 0.992719 O\n0.417913 0.802995 0.996149 O\n0.495214 0.869906 0.581652 O\n0.500279 0.117584 0.403933 O\n0.992554 0.397107 0.609658 O\n0.507612 0.423507 0.729757 O\n0.479913 0.558819 0.258443 O\n0.081526 0.068553 0.392628 O\n0.922209 0.920800 0.606694 O\n0.008471 0.271519 0.082588 O\n0.000096 0.589991 0.380041 O\n0.980887 0.716998 0.909503 O\n",
"nsites": 28,
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],
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"volume": 208.27087632357893,
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"formula_full": "Al4 H12 O12",
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{
"id": "jvasp-65293",
"created_at": "2022-09-04T14:35:52.335711Z",
"updated_at": "2022-09-04T14:35:52.335740Z",
"structure_string": "Be1 Fe1 Cl4\n1.0\n-0.000000 4.101061 4.101061\n4.101061 0.000000 4.101061\n4.101061 4.101061 -0.000000\nBe Fe Cl\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Fe\n0.125327 0.624891 0.624891 Cl\n0.624891 0.624891 0.624891 Cl\n0.624891 0.125327 0.624891 Cl\n0.624891 0.624891 0.125327 Cl\n",
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{
"id": "jvasp-97007",
"created_at": "2022-09-04T14:36:12.713594Z",
"updated_at": "2022-09-04T14:36:12.713619Z",
"structure_string": "Na8 Al8 Si8 O32\n1.0\n9.684661 0.042899 -0.132646\n-4.807843 8.298762 0.286809\n-0.128208 0.253348 9.422414\nNa Al Si O\n8 8 8 32\ndirect\n0.496406 -0.060565 0.470928 Na\n0.465586 0.044958 0.973871 Na\n-0.009976 0.424487 0.965858 Na\n0.007727 0.593209 0.496709 Na\n0.443561 0.465056 0.455692 Na\n-0.008629 -0.013644 0.021997 Na\n0.569090 0.513708 0.983559 Na\n-0.015864 -0.007477 0.485103 Na\n0.756813 0.082387 0.196538 Al\n0.665146 0.315239 0.670678 Al\n0.323899 0.660525 0.158273 Al\n0.238048 0.934248 0.664644 Al\n0.323155 0.231298 0.184820 Al\n0.898833 0.647329 0.179054 Al\n0.133662 0.367984 0.680105 Al\n0.681029 0.764957 0.695876 Al\n0.669417 0.791699 0.242243 Si\n0.871338 0.667481 0.750375 Si\n0.124490 0.304720 0.263856 Si\n0.854234 0.138251 0.744774 Si\n0.329668 0.200842 0.757396 Si\n0.179435 0.850504 0.238693 Si\n0.350654 0.701742 0.822536 Si\n0.655711 0.323506 0.333160 Si\n0.283769 0.316283 0.656312 O\n0.828312 0.489113 0.310148 O\n0.051553 0.300298 0.430964 O\n0.527244 0.335942 0.222869 O\n0.949331 0.695192 0.920928 O\n0.316449 0.798805 0.268999 O\n0.961332 0.141510 0.216188 O\n0.146019 0.458223 0.501502 O\n0.032712 0.806942 0.669604 O\n0.842614 0.545537 0.013404 O\n0.817492 0.076291 0.927089 O\n0.516110 0.694899 0.808137 O\n0.844427 0.493241 0.702616 O\n0.669757 0.163114 0.303610 O\n0.121664 0.869872 0.400622 O\n0.260019 0.028265 0.155592 O\n0.268980 0.003662 0.478076 O\n0.193844 0.526786 0.794609 O\n0.351278 0.839903 0.708582 O\n0.747041 0.154774 0.012751 O\n0.594723 0.317359 0.495892 O\n0.718424 0.759808 0.417670 O\n0.296901 0.304663 0.007506 O\n0.489596 0.640027 0.212398 O\n0.521528 0.295162 0.796395 O\n0.149687 0.469031 0.174143 O\n0.588358 0.735635 0.519193 O\n0.834138 0.969947 0.688637 O\n0.229972 0.160699 0.912564 O\n0.700423 0.153591 0.689919 O\n0.800625 0.761870 0.161317 O\n0.342247 0.751114 0.985001 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 2.4877843155226356,
"density_atomic": 0.07382559464470499,
"volume": 758.544516566471,
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"formula_full": "Na8 Al8 Si8 O32",
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"spacegroup": 1
},
{
"id": "jvasp-103972",
"created_at": "2022-09-04T14:36:36.991463Z",
"updated_at": "2022-09-04T14:36:36.991488Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n4.105906 0.049216 0.455266\n1.047223 4.051418 0.743044\n0.009757 0.008135 10.890858\nCd H C O\n1 10 7 4\ndirect\n0.759003 0.206795 0.173106 Cd\n0.048885 0.390749 0.616190 H\n0.887023 0.021510 0.719348 H\n0.892716 0.639080 0.812044 H\n0.508975 0.434743 0.752280 H\n0.502419 0.816246 0.657328 H\n0.943751 0.148617 0.911998 H\n0.379181 0.018995 0.863899 H\n0.873687 0.800257 0.449552 H\n0.128224 0.032593 0.485812 H\n0.465946 0.328859 0.550524 H\n0.347632 0.727556 0.348301 C\n0.133433 0.783094 0.469946 C\n0.248296 0.516688 0.583277 C\n0.347649 0.642927 0.693576 C\n0.049675 0.810121 0.776424 C\n0.147348 0.937651 0.888234 C\n0.201873 0.672499 0.002248 C\n0.974242 0.693566 0.093859 O\n0.291597 0.964744 0.254731 O\n0.574185 0.458732 0.344419 O\n0.464687 0.431502 0.000932 O\n",
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"elements": [
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"volume": 180.56671101546667,
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"formula_full": "Cd1 H10 C7 O4",
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{
"id": "jvasp-29810",
"created_at": "2022-09-04T14:37:32.543078Z",
"updated_at": "2022-09-04T14:37:32.543086Z",
"structure_string": "Al8 H24 O24\n1.0\n8.794405 -0.087471 0.110378\n-0.051370 5.066547 0.029346\n0.114734 0.103252 9.349546\nAl H O\n8 24 24\ndirect\n0.332047 0.007640 0.487696 Al\n0.668191 0.011289 0.506502 Al\n0.839188 0.521484 0.507247 Al\n0.168941 0.503551 0.489216 Al\n0.828902 0.966659 0.009376 Al\n0.158363 0.017713 0.987647 Al\n0.329771 0.522404 0.984753 Al\n0.662813 0.459956 0.006411 Al\n0.459358 0.344693 0.203406 H\n0.541523 0.822311 0.884031 H\n0.696384 0.168596 0.795042 H\n0.401780 0.965151 0.100890 H\n0.389830 0.149424 0.819143 H\n0.789129 0.283730 0.219692 H\n0.107873 0.650137 0.814553 H\n0.013509 0.849176 0.209605 H\n0.607578 0.845913 0.182463 H\n0.080705 0.423602 0.122399 H\n0.964280 0.320729 0.885839 H\n0.811724 0.673551 0.798137 H\n0.264185 0.297919 0.278180 H\n0.613252 0.649807 0.694164 H\n0.988770 0.185420 0.380353 H\n0.484919 0.696215 0.376079 H\n0.482637 0.337267 0.615506 H\n0.199498 0.196234 0.699043 H\n0.029613 0.843317 0.611410 H\n0.596789 0.401238 0.369726 H\n0.304492 0.694963 0.697478 H\n0.891594 0.147546 0.679614 H\n0.233761 0.802749 0.274176 H\n0.791527 0.798970 0.298518 H\n0.191121 0.718791 0.872056 O\n0.984148 0.129945 0.884847 O\n0.800828 0.272760 0.114997 O\n0.823875 0.647465 0.901405 O\n0.175901 0.334638 0.097633 O\n0.315076 0.840831 0.092809 O\n0.670381 0.140967 0.897579 O\n0.514119 0.631704 0.883677 O\n0.478695 0.346349 0.099886 O\n0.004658 0.854482 0.105581 O\n0.687318 0.705394 0.618391 O\n0.822141 0.836544 0.397257 O\n0.192861 0.818798 0.373419 O\n0.808116 0.210856 0.621220 O\n0.323289 0.679663 0.593637 O\n0.693587 0.326548 0.394821 O\n0.177847 0.177596 0.596409 O\n0.490843 0.146031 0.603636 O\n0.507728 0.885290 0.380698 O\n-0.002123 0.377268 0.390909 O\n0.010589 0.651293 0.609539 O\n0.301817 0.221795 0.870094 O\n0.318464 0.324467 0.369343 O\n0.688204 0.764130 0.125238 O\n",
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},
{
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"created_at": "2022-09-04T14:38:55.446591Z",
"updated_at": "2022-09-04T14:38:55.446615Z",
"structure_string": "Mg1 C1\n1.0\n1.536119 -2.660638 -0.000000\n1.536119 2.660638 -0.000000\n-0.000000 0.000000 2.964714\nMg C\n1 1\ndirect\n0.333334 0.666667 0.250000 Mg\n0.666667 0.333334 0.749999 C\n",
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{
"id": "jvasp-44533",
"created_at": "2022-09-04T14:38:30.266384Z",
"updated_at": "2022-09-04T14:38:30.266404Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 5.011185 0.000118\n6.411563 0.000000 0.000000\n0.000000 -0.309525 -8.312246\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.036285 0.517279 0.002479 Li\n0.417184 0.223996 0.823440 Li\n0.437673 0.388381 0.478832 Li\n0.562327 0.888380 0.521169 Li\n0.582816 0.723996 0.176560 Li\n0.963714 0.017280 -0.002479 Li\n0.050860 0.747757 0.723897 Mg\n0.949140 0.247757 0.276103 Mg\n0.043356 0.747931 0.334119 P\n0.956644 0.247932 0.665882 P\n0.533451 0.739436 0.868873 C\n0.466549 0.239437 0.131127 C\n0.924560 0.559691 0.236410 O\n0.952253 0.939713 0.232958 O\n0.537529 0.247121 0.281921 O\n0.349897 0.726952 0.358358 O\n0.912745 0.762873 0.499574 O\n0.087255 0.262873 0.500426 O\n0.354836 0.719819 0.976585 O\n0.462471 0.747120 0.718079 O\n0.047747 0.439713 0.767042 O\n0.075440 0.059691 0.763590 O\n0.783819 0.753649 0.913590 O\n0.216181 0.253649 0.086410 O\n0.650103 0.226952 0.641642 O\n0.645164 0.219819 0.023415 O\n",
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"formula_full": "Li6 Mg2 P2 C2 O14",
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{
"id": "jvasp-21935",
"created_at": "2022-09-04T14:37:29.092839Z",
"updated_at": "2022-09-04T14:37:29.092862Z",
"structure_string": "Li6 P2 O8\n1.0\n4.850096 0.000000 0.000000\n0.000000 5.227208 0.000000\n0.000000 0.000000 6.095278\nLi P O\n6 2 8\ndirect\n0.509599 0.840818 0.000000 Li\n0.009599 0.159182 0.500000 Li\n0.508770 0.327793 0.252661 Li\n0.008769 0.672207 0.247339 Li\n0.008769 0.672207 0.752661 Li\n0.508770 0.327793 0.747340 Li\n0.501287 0.825626 0.500000 P\n0.001286 0.174374 0.000000 P\n0.107923 0.313961 0.790665 O\n0.603681 0.107738 0.500000 O\n0.180951 0.820297 0.500000 O\n0.680951 0.179703 0.000000 O\n0.607923 0.686039 0.290665 O\n0.107923 0.313961 0.209335 O\n0.103680 0.892263 0.000000 O\n0.607923 0.686039 0.709335 O\n",
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"volume_molar": 5.8162699416716315,
"formula_full": "Li6 P2 O8",
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{
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"created_at": "2022-09-04T14:37:27.240536Z",
"updated_at": "2022-09-04T14:37:27.240565Z",
"structure_string": "Mn2 P2 H12 N2 O10\n1.0\n4.848584 0.000000 0.000000\n0.000000 5.746654 0.000000\n0.000000 0.000000 8.901829\nMn P H N O\n2 2 12 2 10\ndirect\n0.530861 0.500000 0.025838 Mn\n0.030861 0.000000 0.974162 Mn\n0.092914 0.500000 0.800716 P\n0.592913 0.000000 0.199285 P\n0.580535 0.137195 0.803483 H\n0.580535 0.862804 0.803483 H\n0.080536 0.637195 0.196517 H\n0.137629 0.149145 0.591914 H\n0.137629 0.850854 0.591914 H\n0.080536 0.362805 0.196517 H\n0.637629 0.649145 0.408086 H\n0.964975 0.000000 0.456590 H\n0.464975 0.500000 0.543410 H\n0.324407 0.000000 0.461458 H\n0.824406 0.500000 0.538542 H\n0.637629 0.350854 0.408086 H\n0.641670 0.500000 0.473817 N\n0.141670 0.000000 0.526183 N\n0.738584 0.216357 0.126118 O\n0.738584 0.783643 0.126118 O\n0.238585 0.283643 0.873882 O\n0.238585 0.716356 0.873882 O\n0.783288 0.500000 0.833953 O\n0.141706 0.500000 0.628662 O\n0.283289 0.000000 0.166047 O\n0.202177 0.500000 0.209135 O\n0.641706 0.000000 0.371338 O\n0.702177 0.000000 0.790865 O\n",
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"nelements": 5,
"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-P",
"density": 2.489985162470236,
"density_atomic": 0.11288826813328168,
"volume": 248.03285995088316,
"volume_molar": 5.334602841891375,
"formula_full": "Mn2 P2 H12 N2 O10",
"formula_reduced": "MnPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy_above_hull": 3.4279566779556654,
"spacegroup": 31
},
{
"id": "jvasp-37763",
"created_at": "2022-09-04T14:38:04.820228Z",
"updated_at": "2022-09-04T14:38:04.820264Z",
"structure_string": "Li1 Be1 O3\n1.0\n3.493790 0.000000 0.000000\n0.000000 3.493790 -0.000000\n0.000000 -0.000000 3.493790\nLi Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Be",
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],
"chemical_system": "Be-Li-O",
"density": 2.4900532763618983,
"density_atomic": 0.1172410264357746,
"volume": 42.64718718356695,
"volume_molar": 5.136547284750162,
"formula_full": "Li1 Be1 O3",
"formula_reduced": "LiBeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.85253332,
"spacegroup": 221
}
]
}