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{
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{
"id": "mp-759884",
"created_at": "2022-09-04T14:43:52.651442Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n-6.791253 0.000000 0.000000\n3.335121 6.565016 0.000000\n-0.169413 -0.653409 -8.103651\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.244080 0.149362 0.314183 Li\n0.755920 0.850638 0.685817 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.713562 0.229877 0.160951 P\n0.787523 0.772115 0.339355 P\n0.212477 0.227885 0.660645 P\n0.286438 0.770123 0.839049 P\n0.134980 0.346662 0.147876 H\n0.648015 0.336029 0.660797 H\n0.351985 0.663971 0.339203 H\n0.865020 0.653338 0.852124 H\n0.661422 0.354185 0.035256 O\n0.988840 0.885048 0.235274 O\n0.514053 0.128838 0.269793 O\n0.765383 0.068949 0.062845 O\n0.266414 0.071808 0.551760 O\n0.924925 0.379786 0.265187 O\n0.833558 0.653724 0.472750 O\n0.422619 0.374249 0.765649 O\n0.227562 0.282039 0.100131 O\n0.728601 0.281801 0.584224 O\n0.271399 0.718199 0.415776 O\n0.772438 0.717961 0.899869 O\n0.577381 0.625751 0.234351 O\n0.166442 0.346276 0.527250 O\n0.075075 0.620214 0.734813 O\n0.733586 0.928192 0.448240 O\n0.234617 0.931051 0.937155 O\n0.485947 0.871162 0.730207 O\n0.011160 0.114952 0.764726 O\n0.338578 0.645815 0.964744 O\n",
"nsites": 34,
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"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
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"density": 3.095681794370782,
"density_atomic": 0.09410495455131956,
"volume": 361.2987239843818,
"volume_molar": 6.399387565418634,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.70300092,
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"updated_at": "2021-11-28T01:36:25.202000Z",
"spacegroup": 2
},
{
"id": "mp-1221470",
"created_at": "2022-09-04T14:41:02.909838Z",
"structure_string": "Na2 Ca1 Mg5 Si8 O22 F2\n1.0\n5.329829 0.000000 0.000000\n2.374415 9.688586 0.000000\n1.189563 4.837688 9.113307\nNa Ca Mg Si O F\n2 1 5 8 22 2\ndirect\n0.083812 0.455961 0.023517 Na\n0.499969 0.275745 0.449866 Na\n0.500150 0.724211 0.552574 Ca\n0.500664 0.911032 0.176293 Mg\n0.500464 0.090155 0.818558 Mg\n0.999890 0.821704 0.355858 Mg\n0.999606 0.182364 0.635453 Mg\n0.000037 0.999886 0.998948 Mg\n0.707063 0.194049 0.168661 Si\n0.293648 0.637198 0.168791 Si\n0.292337 0.805727 0.832297 Si\n0.708215 0.361814 0.832104 Si\n0.201913 0.115498 0.342323 Si\n0.798399 0.541896 0.341164 Si\n0.800387 0.884508 0.659901 Si\n0.199915 0.455388 0.659129 Si\n0.921534 0.218765 0.252491 O\n0.080662 0.527753 0.253358 O\n0.087092 0.780907 0.742250 O\n0.914453 0.476110 0.743239 O\n0.704930 0.340419 0.000150 O\n0.294711 0.658987 0.000122 O\n0.277133 0.947528 0.339569 O\n0.723875 0.712554 0.339617 O\n0.729105 0.047815 0.666019 O\n0.271835 0.285774 0.666217 O\n0.414351 0.225648 0.232276 O\n0.581994 0.541082 0.235586 O\n0.578783 0.775986 0.760218 O\n0.418599 0.462767 0.762999 O\n0.203066 0.112062 0.496436 O\n0.798443 0.391876 0.496558 O\n0.796980 0.880238 0.506927 O\n0.204057 0.612971 0.507332 O\n0.783503 0.025972 0.170271 O\n0.216058 0.804326 0.169688 O\n0.217577 0.972320 0.832185 O\n0.782602 0.195665 0.831733 O\n0.288720 0.101962 0.000791 F\n0.709468 0.899375 0.000532 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-Na-O-Si",
"density": 2.9013717723964567,
"density_atomic": 0.08499831504365495,
"volume": 470.5975639570748,
"volume_molar": 7.085011928656518,
"formula_full": "Na2 Ca1 Mg5 Si8 O22 F2",
"formula_reduced": "Na2CaMg5Si8(O11F)2",
"formula_anonymous": "AB2C2D5E8F22",
"energy": -298.9989875,
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"updated_at": "2021-11-28T01:35:10.979000Z",
"spacegroup": 1
},
{
"id": "mp-557580",
"created_at": "2022-09-04T14:43:15.254840Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n0.000000 9.449443 11.956859\n3.273833 0.000000 11.956859\n3.273833 9.449443 0.000000\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.015169 0.984831 0.984831 Cd\n0.181994 0.435631 0.522378 Hg\n0.564369 0.818006 0.140004 Hg\n0.477622 0.140004 0.818006 Hg\n0.859996 0.522378 0.435631 Hg\n0.674584 0.474405 0.072334 C\n0.525595 0.325416 0.221323 C\n0.778677 0.072334 0.474405 C\n0.241502 0.533853 0.758498 C\n0.466147 0.758498 0.533853 C\n0.927666 0.221323 0.325416 C\n0.461516 0.725423 0.166020 S\n0.274577 0.538484 0.352959 S\n0.833980 0.352959 0.538484 S\n0.304362 0.350545 0.695638 S\n0.649455 0.695638 0.350545 S\n0.647041 0.166020 0.725423 S\n0.392167 0.012680 0.915021 Br\n0.084979 0.319868 0.607833 Br\n0.987320 0.607833 0.319868 Br\n0.680132 0.915021 0.012680 Br\n0.197728 0.663802 0.802272 N\n0.822605 0.295271 0.005865 N\n0.994135 0.123742 0.177395 N\n0.876258 0.005865 0.295271 N\n0.336198 0.802272 0.663802 N\n0.704729 0.177395 0.123742 N\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Cd",
"Hg",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-Hg-N-S",
"density": 3.552938074303383,
"density_atomic": 0.036496727832239055,
"volume": 739.7923486211768,
"volume_molar": 16.500495024324884,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
"formula_reduced": "CdHg4C6S6(Br2N3)2",
"formula_anonymous": "AB4C4D6E6F6",
"energy": -143.98511835,
"energy_per_atom": -5.332782161111111,
"energy_above_hull": null,
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"energy_uncorrected": -136.66511835,
"band_gap": 1.9085,
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"total_magnetization": 3.42e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.092000Z",
"spacegroup": 42
},
{
"id": "mp-1194924",
"created_at": "2022-09-04T14:43:12.380007Z",
"structure_string": "Ca4 H48 C8 N28 Cl4 O24\n1.0\n8.612129 0.000000 0.000000\n0.000000 11.636859 0.000000\n-6.925815 0.000000 12.717268\nCa H C N Cl O\n4 48 8 28 4 24\ndirect\n0.869973 0.144367 0.953932 Ca\n0.869973 0.355633 0.453932 Ca\n0.130027 0.855633 0.046068 Ca\n0.130027 0.644367 0.546068 Ca\n0.900141 0.664121 0.065586 H\n0.900141 0.835879 0.565586 H\n0.099859 0.335879 0.934414 H\n0.099859 0.164121 0.434414 H\n0.883689 0.650784 0.947400 H\n0.883689 0.849216 0.447400 H\n0.116311 0.349216 0.052600 H\n0.116311 0.150784 0.552600 H\n0.601665 0.711641 0.930435 H\n0.601665 0.788359 0.430435 H\n0.398335 0.288359 0.069565 H\n0.398335 0.211641 0.569565 H\n0.514599 0.007430 0.886455 H\n0.514599 0.492570 0.386455 H\n0.485401 0.992570 0.113545 H\n0.485401 0.507430 0.613545 H\n0.427511 0.868069 0.861381 H\n0.427511 0.631931 0.361381 H\n0.572489 0.131931 0.138619 H\n0.572489 0.368069 0.638619 H\n0.788728 0.390816 0.017387 H\n0.788728 0.109184 0.517387 H\n0.211272 0.609184 0.982613 H\n0.211272 0.890816 0.482613 H\n0.793462 0.408413 0.905276 H\n0.793462 0.091587 0.405276 H\n0.206538 0.591587 0.094724 H\n0.206538 0.908413 0.594724 H\n0.494861 0.431189 0.875736 H\n0.494861 0.068811 0.375736 H\n0.505139 0.568811 0.124264 H\n0.505139 0.931189 0.624264 H\n0.229499 0.184824 0.771253 H\n0.229499 0.315176 0.271253 H\n0.770501 0.815176 0.228747 H\n0.770501 0.684824 0.728747 H\n0.232548 0.334016 0.773731 H\n0.232548 0.165984 0.273731 H\n0.767452 0.665984 0.226269 H\n0.767452 0.834016 0.726269 H\n0.872820 0.209001 0.162391 H\n0.872820 0.290999 0.662391 H\n0.127180 0.790999 0.837609 H\n0.127180 0.709001 0.337609 H\n0.920416 0.079555 0.174363 H\n0.920416 0.420445 0.674363 H\n0.079584 0.920445 0.825637 H\n0.079584 0.579555 0.325637 H\n0.698192 0.877653 0.946615 C\n0.698192 0.622347 0.446615 C\n0.301808 0.122347 0.053385 C\n0.301808 0.377653 0.553385 C\n0.474095 0.254060 0.858079 C\n0.474095 0.245940 0.358079 C\n0.525905 0.745940 0.141921 C\n0.525905 0.754060 0.641921 C\n0.879199 0.709337 0.999578 N\n0.879199 0.790663 0.499578 N\n0.120801 0.290663 0.000422 N\n0.120801 0.209337 0.500422 N\n0.711876 0.761244 0.953203 N\n0.711876 0.738756 0.453203 N\n0.288124 0.238756 0.046797 N\n0.288124 0.261244 0.546797 N\n0.747412 0.355454 0.944179 N\n0.747412 0.144546 0.444179 N\n0.252588 0.644546 0.055821 N\n0.252588 0.855454 0.555821 N\n0.561669 0.355433 0.887804 N\n0.561669 0.144567 0.387804 N\n0.438331 0.644567 0.112196 N\n0.438331 0.855433 0.612196 N\n0.533070 0.920680 0.899759 N\n0.533070 0.579320 0.399759 N\n0.466930 0.079320 0.100241 N\n0.466930 0.420680 0.600241 N\n0.294943 0.258988 0.806809 N\n0.294943 0.241012 0.306809 N\n0.705057 0.741012 0.193191 N\n0.705057 0.758988 0.693191 N\n0.716633 0.113725 0.722186 N\n0.716633 0.386275 0.222186 N\n0.283367 0.886275 0.277814 N\n0.283367 0.613725 0.777814 N\n0.927924 0.977747 0.324417 Cl\n0.927924 0.522253 0.824417 Cl\n0.072076 0.022253 0.675583 Cl\n0.072076 0.477747 0.175583 Cl\n0.835827 0.940700 0.983851 O\n0.835827 0.559300 0.483851 O\n0.164173 0.059300 0.016149 O\n0.164173 0.440700 0.516149 O\n0.556925 0.159459 0.879289 O\n0.556925 0.340541 0.379289 O\n0.443075 0.840541 0.120711 O\n0.443075 0.659459 0.620711 O\n0.764565 0.030345 0.786165 O\n0.764565 0.469655 0.286165 O\n0.235435 0.969655 0.213835 O\n0.235435 0.530345 0.713835 O\n0.777772 0.213732 0.757481 O\n0.777772 0.286268 0.257481 O\n0.222228 0.786268 0.242519 O\n0.222228 0.713732 0.742519 O\n0.609212 0.098739 0.626080 O\n0.609212 0.401261 0.126080 O\n0.390788 0.901261 0.373920 O\n0.390788 0.598739 0.873920 O\n0.909871 0.147426 0.131073 O\n0.909871 0.352574 0.631073 O\n0.090129 0.852574 0.868927 O\n0.090129 0.647426 0.368927 O\n",
"nsites": 116,
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"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Ca-Cl-H-N-O",
"density": 1.593131375640864,
"density_atomic": 0.09101602556324019,
"volume": 1274.5008286414388,
"volume_molar": 6.616571886909814,
"formula_full": "Ca4 H48 C8 N28 Cl4 O24",
"formula_reduced": "CaH12C2N7ClO6",
"formula_anonymous": "ABC2D6E7F12",
"energy": -710.19768228,
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"updated_at": "2021-11-28T01:36:02.126000Z",
"spacegroup": 14
},
{
"id": "mp-693612",
"created_at": "2022-09-04T14:41:01.689745Z",
"structure_string": "Na4 Ca12 Sm4 P12 O48 F4\n1.0\n9.468024 0.000000 0.000000\n-4.731426 8.218158 0.000000\n-0.004298 -0.006983 13.946235\nNa Ca Sm P O F\n4 12 4 12 48 4\ndirect\n0.664512 0.327051 0.000804 Na\n0.665576 0.329024 0.495055 Na\n0.332647 0.663628 0.248791 Na\n0.330337 0.664853 0.746685 Na\n0.663744 0.324240 0.250158 Ca\n0.258988 0.012624 0.376935 Ca\n0.256607 0.010929 0.875075 Ca\n0.014220 0.758647 0.623820 Ca\n0.993951 0.248816 0.375377 Ca\n0.995814 0.248677 0.876430 Ca\n0.746650 0.996579 0.126212 Ca\n0.750078 0.993675 0.623450 Ca\n0.329436 0.663749 0.500520 Ca\n0.332353 0.662301 0.000603 Ca\n0.246535 0.256139 0.126395 Ca\n0.241608 0.251831 0.623507 Ca\n0.756768 0.747070 0.377136 Sm\n0.758238 0.749173 0.874461 Sm\n0.665218 0.326668 0.745980 Sm\n0.015039 0.758709 0.126184 Sm\n0.633762 0.608165 0.124228 P\n0.631335 0.605501 0.624918 P\n0.973272 0.366194 0.123998 P\n0.970838 0.366774 0.624952 P\n0.390494 0.026810 0.123975 P\n0.394113 0.027880 0.624696 P\n0.607375 0.971254 0.374527 P\n0.605957 0.970168 0.873881 P\n0.025953 0.634682 0.374435 P\n0.026761 0.634344 0.873733 P\n0.365856 0.391746 0.374202 P\n0.366619 0.393103 0.873486 P\n0.755654 0.669259 0.036992 O\n0.750806 0.667455 0.538288 O\n0.752604 0.668248 0.213036 O\n0.742712 0.653620 0.716763 O\n0.535631 0.421184 0.127356 O\n0.532953 0.416322 0.627319 O\n0.836958 0.528005 0.371266 O\n0.836978 0.523189 0.870279 O\n0.477405 0.315880 0.371772 O\n0.482172 0.320419 0.869578 O\n0.887820 0.471852 0.126681 O\n0.882470 0.469471 0.627128 O\n0.328640 0.081716 0.036452 O\n0.333699 0.081915 0.214096 O\n0.353219 0.094689 0.717243 O\n0.333146 0.085374 0.538688 O\n0.578683 0.111070 0.126399 O\n0.584828 0.114517 0.626207 O\n0.686403 0.157726 0.371803 O\n0.681833 0.157568 0.869511 O\n0.914038 0.250178 0.036283 O\n0.913386 0.254781 0.214146 O\n0.914473 0.248779 0.538544 O\n0.904781 0.257956 0.717310 O\n0.080470 0.750620 0.285522 O\n0.081818 0.750206 0.462567 O\n0.080503 0.754926 0.788801 O\n0.076097 0.743916 0.965504 O\n0.309737 0.837608 0.121488 O\n0.315388 0.841319 0.623841 O\n0.419324 0.885326 0.377442 O\n0.418410 0.884332 0.877904 O\n0.668557 0.910565 0.288124 O\n0.664429 0.911022 0.463702 O\n0.666946 0.914623 0.962834 O\n0.668396 0.911405 0.787372 O\n0.111853 0.533354 0.376559 O\n0.113330 0.533971 0.877400 O\n0.527273 0.687736 0.120966 O\n0.523702 0.683562 0.623313 O\n0.160241 0.477449 0.121493 O\n0.157212 0.475866 0.624063 O\n0.471809 0.582385 0.376610 O\n0.472257 0.583321 0.877015 O\n0.249609 0.334922 0.286878 O\n0.250052 0.334410 0.786595 O\n0.255222 0.341423 0.464663 O\n0.257751 0.339676 0.964321 O\n0.998759 0.997536 0.628243 F\n0.997010 0.993154 0.126021 F\n0.995644 0.996084 0.375793 F\n0.996253 0.997107 0.877215 F\n",
"nsites": 84,
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"elements": [
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"Ca",
"Sm",
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"F"
],
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"density": 3.657240017200874,
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"volume": 1085.1526010729165,
"volume_molar": 7.779692511596702,
"formula_full": "Na4 Ca12 Sm4 P12 O48 F4",
"formula_reduced": "NaCa3SmP3O12F",
"formula_anonymous": "ABCD3E3F12",
"energy": -639.6164943,
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},
{
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{
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{
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}