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{
"id": "mp-861933",
"created_at": "2022-09-04T14:48:07.136595Z",
"structure_string": "Li1 Tm1 Hg2\n1.0\n0.000000 3.523127 3.523127\n3.523127 0.000000 3.523127\n3.523127 3.523127 0.000000\nLi Tm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
"Li",
"Tm",
"Hg"
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"density": 10.955988611451296,
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"volume": 87.46109126003691,
"volume_molar": 13.1675750647787,
"formula_full": "Li1 Tm1 Hg2",
"formula_reduced": "LiTmHg2",
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{
"id": "mp-1094882",
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"structure_string": "Mg1 Zr1\n1.0\n1.528984 -2.648278 0.000000\n1.528984 2.648278 0.000000\n0.000000 0.000000 5.531548\nMg Zr\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Zr\n",
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"elements": [
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"Zr"
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"density": 4.282495518215639,
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"volume": 44.79640831128396,
"volume_molar": 13.488513819649295,
"formula_full": "Mg1 Zr1",
"formula_reduced": "MgZr",
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"updated_at": "2021-11-28T01:38:28.845000Z",
"spacegroup": 187
},
{
"id": "mp-558631",
"created_at": "2022-09-04T14:48:07.026647Z",
"structure_string": "Mn6 P4 O16\n1.0\n6.777374 0.000000 0.000000\n0.000000 5.316205 0.000000\n0.000000 4.510284 9.060741\nMn P O\n6 4 16\ndirect\n0.656400 0.784807 0.127657 Mn\n0.343600 0.215193 0.872343 Mn\n0.843600 0.784807 0.627657 Mn\n0.500000 0.500000 0.500000 Mn\n0.156400 0.215193 0.372343 Mn\n0.000000 0.500000 0.000000 Mn\n0.833446 0.156402 0.807467 P\n0.666554 0.156402 0.307467 P\n0.166554 0.843598 0.192533 P\n0.333446 0.843598 0.692533 P\n0.872697 0.859170 0.817068 O\n0.627303 0.859170 0.317068 O\n0.486461 0.264095 0.362989 O\n0.290933 0.631210 0.855144 O\n0.709067 0.368790 0.144856 O\n0.343367 0.870088 0.088720 O\n0.127303 0.140830 0.182932 O\n0.372697 0.140830 0.682932 O\n0.656633 0.129912 0.911280 O\n0.209067 0.631210 0.355144 O\n0.790933 0.368790 0.644856 O\n0.513539 0.735905 0.637011 O\n0.013539 0.264095 0.862989 O\n0.986461 0.735905 0.137011 O\n0.843367 0.129912 0.411280 O\n0.156633 0.870088 0.588720 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.6089677899796215,
"density_atomic": 0.07964278894519228,
"volume": 326.45767864674355,
"volume_molar": 7.561438819205908,
"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -221.88195561,
"energy_per_atom": -8.533921369615385,
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"band_gap": 2.9497,
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"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.845000Z",
"spacegroup": 14
},
{
"id": "mp-1103548",
"created_at": "2022-09-04T14:48:07.090859Z",
"structure_string": "Ce3 Si4 Pd4\n1.0\n-2.049312 2.111533 12.351050\n2.049312 -2.111533 12.351050\n2.049312 2.111533 -12.351050\nCe Si Pd\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.646209 0.146209 0.500000 Ce\n0.353791 0.853791 0.500000 Ce\n0.803765 0.303765 0.500000 Si\n0.196235 0.696235 0.500000 Si\n0.548432 0.548432 0.000000 Si\n0.451568 0.451568 0.000000 Si\n0.902649 0.402649 0.500000 Pd\n0.097351 0.597351 0.500000 Pd\n0.750528 0.750528 0.000000 Pd\n0.249472 0.249472 0.000000 Pd\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pd"
],
"chemical_system": "Ce-Pd-Si",
"density": 7.44410483184831,
"density_atomic": 0.0514544402053347,
"volume": 213.78135601326667,
"volume_molar": 11.703831070686947,
"formula_full": "Ce3 Si4 Pd4",
"formula_reduced": "Ce3(SiPd)4",
"formula_anonymous": "A3B4C4",
"energy": -70.14289597,
"energy_per_atom": -6.3766269063636365,
"energy_above_hull": null,
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"energy_uncorrected": -70.14289597,
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"updated_at": "2021-11-28T01:38:28.850000Z",
"spacegroup": 71
},
{
"id": "mp-758215",
"created_at": "2022-09-04T14:48:07.229518Z",
"structure_string": "Li8 Mn4 C4 O16\n1.0\n5.119960 0.000000 0.000000\n0.000000 6.854829 0.000000\n0.000000 1.077292 10.988353\nLi Mn C O\n8 4 4 16\ndirect\n0.653321 0.882147 0.785928 Li\n0.846679 0.882147 0.285928 Li\n0.814920 0.780701 0.570798 Li\n0.685080 0.780701 0.070798 Li\n0.314920 0.219299 0.929202 Li\n0.185080 0.219299 0.429202 Li\n0.153321 0.117853 0.714072 Li\n0.346679 0.117853 0.214072 Li\n0.853754 0.484682 0.843600 Mn\n0.353754 0.515318 0.656400 Mn\n0.646246 0.484682 0.343600 Mn\n0.146246 0.515318 0.156400 Mn\n0.186849 0.813437 0.935842 C\n0.313151 0.813437 0.435842 C\n0.686849 0.186563 0.564158 C\n0.813151 0.186563 0.064158 C\n0.298841 0.940038 0.856697 O\n0.201159 0.940038 0.356697 O\n0.936327 0.776260 0.927472 O\n0.563673 0.776260 0.427472 O\n0.176224 0.723748 0.523207 O\n0.673426 0.644739 0.710325 O\n0.323776 0.723748 0.023207 O\n0.826574 0.644739 0.210325 O\n0.173426 0.355261 0.789675 O\n0.676224 0.276252 0.976793 O\n0.326574 0.355261 0.289675 O\n0.823776 0.276252 0.476793 O\n0.436327 0.223740 0.572528 O\n0.063673 0.223740 0.072528 O\n0.798841 0.059962 0.643303 O\n0.701159 0.059962 0.143303 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 2.494404380973732,
"density_atomic": 0.08297632234781467,
"volume": 385.65218479874915,
"volume_molar": 7.257661691436249,
"formula_full": "Li8 Mn4 C4 O16",
"formula_reduced": "Li2MnCO4",
"formula_anonymous": "ABC2D4",
"energy": -234.64322612,
"energy_per_atom": -7.33260081625,
"energy_above_hull": null,
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"band_gap": 2.1318,
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"updated_at": "2021-11-28T01:38:28.851000Z",
"spacegroup": 14
},
{
"id": "mp-1521882",
"created_at": "2022-09-04T14:48:11.372133Z",
"structure_string": "Ca1 Al4 Si1 O12\n1.0\n0.000000 -3.644113 -3.466042\n0.000000 -3.644113 3.466042\n-7.594213 0.000000 0.000000\nCa Al Si O\n1 4 1 12\ndirect\n0.534571 0.465429 0.500000 Ca\n0.489396 0.991879 0.241183 Al\n0.489396 0.991879 0.758817 Al\n0.008121 0.510604 0.758817 Al\n0.008121 0.510604 0.241183 Al\n0.971342 0.028658 0.000000 Si\n0.322343 0.319324 0.253388 O\n0.680676 0.677657 0.253388 O\n0.680676 0.677657 0.746612 O\n0.322343 0.319324 0.746612 O\n0.141791 0.858209 0.163731 O\n0.799090 0.200910 0.292263 O\n0.799090 0.200910 0.707737 O\n0.141791 0.858209 0.836269 O\n0.640370 0.997138 0.000000 O\n0.438074 0.957850 0.500000 O\n0.002862 0.359630 0.000000 O\n0.042150 0.561926 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.18607347910007,
"density_atomic": 0.09382834995857242,
"volume": 191.839673275161,
"volume_molar": 6.418252865641276,
"formula_full": "Ca1 Al4 Si1 O12",
"formula_reduced": "CaAl4SiO12",
"formula_anonymous": "ABC4D12",
"energy": -126.57625558,
"energy_per_atom": -7.032014198888889,
"energy_above_hull": null,
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"energy_uncorrected": -118.33225558,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:28.851000Z",
"spacegroup": 38
},
{
"id": "mp-1196965",
"created_at": "2022-09-04T14:48:06.059637Z",
"structure_string": "Dy12 Re5 C15\n1.0\n5.368323 -9.298207 0.000000\n5.368323 9.298207 0.000000\n0.000000 0.000000 5.104195\nDy Re C\n12 5 15\ndirect\n0.729902 0.185687 0.000000 Dy\n0.814313 0.544215 0.000000 Dy\n0.455785 0.270098 0.000000 Dy\n0.185687 0.729902 0.000000 Dy\n0.544215 0.814313 0.000000 Dy\n0.270098 0.455785 0.000000 Dy\n0.573731 0.573731 0.500000 Dy\n0.426269 0.000000 0.500000 Dy\n0.000000 0.426269 0.500000 Dy\n0.205324 0.205324 0.500000 Dy\n0.794676 0.000000 0.500000 Dy\n0.000000 0.794676 0.500000 Dy\n0.848259 0.848259 0.000000 Re\n0.151741 0.000000 0.000000 Re\n0.000000 0.151741 0.000000 Re\n0.666667 0.333333 0.500000 Re\n0.333333 0.666667 0.500000 Re\n0.721771 0.189451 0.500000 C\n0.810549 0.532320 0.500000 C\n0.467680 0.278229 0.500000 C\n0.189451 0.721771 0.500000 C\n0.532320 0.810549 0.500000 C\n0.278229 0.467680 0.500000 C\n0.666970 0.666970 0.000000 C\n0.333030 0.000000 0.000000 C\n0.000000 0.333030 0.000000 C\n0.540699 0.540699 0.000000 C\n0.459301 0.000000 0.000000 C\n0.000000 0.459301 0.000000 C\n0.215689 0.215689 0.000000 C\n0.784311 0.000000 0.000000 C\n0.000000 0.784311 0.000000 C\n",
"nsites": 32,
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"elements": [
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"Re",
"C"
],
"chemical_system": "C-Dy-Re",
"density": 9.975738620186213,
"density_atomic": 0.06279931058462909,
"volume": 509.55973404957086,
"volume_molar": 9.589501387733376,
"formula_full": "Dy12 Re5 C15",
"formula_reduced": "Dy12(ReC3)5",
"formula_anonymous": "A5B12C15",
"energy": -267.54719751,
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"updated_at": "2021-11-28T01:38:28.856000Z",
"spacegroup": 189
},
{
"id": "mp-1234499",
"created_at": "2022-09-04T14:48:11.485411Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.489300 0.013698 0.110255\n0.018643 12.686633 -0.103502\n0.166407 -0.097530 12.872988\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.674997 0.786148 0.639788 Mg\n0.639060 0.736069 0.856424 Tl\n0.334620 0.247266 0.252586 Tl\n0.814263 0.332133 0.976144 Pb\n0.354289 0.194532 0.614203 Pb\n0.175680 0.655793 0.033800 Pb\n0.642546 0.386557 0.694137 Pb\n0.640188 0.117200 0.799601 Pb\n0.650948 0.810703 0.367107 Pb\n0.185414 0.843365 0.465965 Pb\n0.822017 0.982629 0.160318 Pb\n0.362697 0.615449 0.302829 Pb\n0.181781 0.482606 0.663243 Pb\n0.815839 0.171108 0.510541 Pb\n0.364009 0.877391 0.181327 Pb\n0.346479 0.308781 0.882194 Pb\n0.162754 0.031826 0.833271 Pb\n0.667418 0.686648 0.092976 Pb\n0.817277 0.524234 0.329355 Pb\n0.910382 0.874240 0.964815 Br\n0.114036 0.145347 0.030884 Br\n0.111111 0.455165 0.134996 Br\n0.600914 0.432959 0.133741 Br\n0.367945 0.560240 0.862861 Br\n0.401389 0.634027 0.566342 Br\n0.110715 0.362402 0.465975 Br\n0.120617 0.042997 0.359404 Br\n0.602501 0.075539 0.360618 Br\n0.010902 0.755936 0.255225 Br\n0.871639 0.954617 0.618044 Br\n0.427771 0.926055 0.615870 Br\n0.888879 0.531517 0.871042 Br\n0.617219 0.366217 0.434977 Br\n0.365143 0.883673 0.929131 Br\n0.881465 0.655660 0.540350 Br\n0.607602 0.129435 0.060635 Br\n0.991022 0.250225 0.744701 Br\n0.626278 0.205688 0.639452 O\n0.369356 0.144141 0.792042 O\n0.387161 0.695289 0.136807 O\n0.624347 0.640136 0.313702 O\n0.634514 0.854625 0.188654 O\n0.369937 0.358189 0.699986 O\n0.619554 0.298446 0.855027 O\n0.379388 0.799712 0.347033 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
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"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.366752857905909,
"density_atomic": 0.03246503131835494,
"volume": 1386.106779282794,
"volume_molar": 18.54962251829164,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -185.66884032,
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"updated_at": "2021-11-28T01:38:28.857000Z",
"spacegroup": 1
},
{
"id": "mp-1210944",
"created_at": "2022-09-04T14:48:08.977811Z",
"structure_string": "Mg2 Ti5 P6 O24\n1.0\n6.128748 -0.036295 -2.089569\n-2.358553 7.417153 -2.063225\n0.056786 0.039870 9.471899\nMg Ti P O\n2 5 6 24\ndirect\n0.283868 0.309511 0.789191 Mg\n0.716132 0.690489 0.210809 Mg\n0.049092 0.216177 0.023998 Ti\n0.950908 0.783823 0.976002 Ti\n0.599714 0.037529 0.383956 Ti\n0.400286 0.962471 0.616044 Ti\n0.000000 0.500000 0.500000 Ti\n0.226361 0.642251 0.269704 P\n0.773639 0.357749 0.730296 P\n0.077907 0.086998 0.332172 P\n0.922093 0.913002 0.667828 P\n0.607830 0.274919 0.132370 P\n0.392170 0.725081 0.867630 P\n0.384190 0.284788 0.009941 O\n0.615810 0.715212 0.990059 O\n0.205834 0.444088 0.203842 O\n0.794166 0.555912 0.796158 O\n0.544575 0.138311 0.210701 O\n0.455425 0.861689 0.789299 O\n0.735722 0.464504 0.266268 O\n0.264278 0.535496 0.733732 O\n0.056687 0.044006 0.156029 O\n0.943313 0.955994 0.843971 O\n0.755495 0.225765 0.039974 O\n0.244505 0.774235 0.960026 O\n0.295746 0.039846 0.417079 O\n0.704254 0.960154 0.582921 O\n0.545083 0.242682 0.726136 O\n0.454917 0.757318 0.273864 O\n0.096569 0.280997 0.413618 O\n0.903431 0.719003 0.586382 O\n0.132085 0.043503 0.666209 O\n0.867915 0.956497 0.333791 O\n0.019072 0.687014 0.165431 O\n0.980928 0.312986 0.834569 O\n0.229719 0.689544 0.442227 O\n0.770281 0.310456 0.557773 O\n",
"nsites": 37,
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"elements": [
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"P",
"O"
],
"chemical_system": "Mg-O-P-Ti",
"density": 3.3021388105701566,
"density_atomic": 0.0857779164872075,
"volume": 431.34645273784423,
"volume_molar": 7.020619066794555,
"formula_full": "Mg2 Ti5 P6 O24",
"formula_reduced": "Mg2Ti5(PO4)6",
"formula_anonymous": "A2B5C6D24",
"energy": -303.14147118,
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"updated_at": "2021-11-28T01:38:28.858000Z",
"spacegroup": 2
},
{
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"structure_string": "Mn12 O10 F14\n1.0\n4.701026 0.000000 0.000000\n-0.005567 5.714295 0.000000\n-0.106589 -0.182632 15.627342\nMn O F\n12 10 14\ndirect\n0.998501 0.844964 0.410498 Mn\n0.012522 0.155117 0.246429 Mn\n0.998981 0.829893 0.071456 Mn\n0.950753 0.842508 0.749645 Mn\n0.953895 0.160390 0.583312 Mn\n0.972522 0.138236 0.911820 Mn\n0.508994 0.660952 0.591278 Mn\n0.506819 0.654682 0.917724 Mn\n0.496215 0.658560 0.259630 Mn\n0.468025 0.365087 0.089071 Mn\n0.515468 0.342001 0.419110 Mn\n0.519466 0.346899 0.751148 Mn\n0.797391 0.886871 0.301623 O\n0.763514 0.893417 0.641776 O\n0.781005 0.878600 0.967094 O\n0.776650 0.106713 0.467622 O\n0.771455 0.104242 0.805725 O\n0.707761 0.402829 0.644460 O\n0.709043 0.601060 0.810409 O\n0.284016 0.625926 0.024352 O\n0.276134 0.394611 0.199813 O\n0.299569 0.612607 0.366990 O\n0.765558 0.113324 0.130370 F\n0.731467 0.627433 0.150018 F\n0.767700 0.382606 0.309020 F\n0.750171 0.593932 0.477511 F\n0.729567 0.381220 0.983049 F\n0.261810 0.392170 0.533730 F\n0.269059 0.366242 0.861728 F\n0.229540 0.621894 0.699195 F\n0.235278 0.899194 0.180854 F\n0.235080 0.879971 0.526845 F\n0.269999 0.113626 0.357275 F\n0.225267 0.126230 0.015597 F\n0.224167 0.866806 0.850283 F\n0.236638 0.129186 0.693542 F\n",
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},
{
"id": "mp-676991",
"created_at": "2022-09-04T14:48:05.718612Z",
"structure_string": "Na8 Al8 Si16 H16 O56\n1.0\n6.946853 9.798042 0.000000\n-6.946853 9.798042 0.000000\n0.000000 9.589156 9.850172\nNa Al Si H O\n8 8 16 16 56\ndirect\n0.087446 0.568510 0.677045 Na\n0.074047 0.925953 0.750000 Na\n0.431490 0.912554 0.822955 Na\n0.419638 0.580362 0.250000 Na\n0.580362 0.419638 0.750000 Na\n0.568510 0.087446 0.177045 Na\n0.925953 0.074047 0.250000 Na\n0.912554 0.431490 0.322955 Na\n0.213480 0.024499 0.035195 Al\n0.024499 0.213480 0.535195 Al\n0.274841 0.460396 0.799411 Al\n0.539604 0.725159 0.700589 Al\n0.460396 0.274841 0.299411 Al\n0.725159 0.539604 0.200589 Al\n0.975501 0.786520 0.464805 Al\n0.786520 0.975501 0.964805 Al\n0.081050 0.745854 0.214694 Si\n0.025354 0.275138 0.935825 Si\n0.209147 0.465113 0.257211 Si\n0.465113 0.209147 0.757211 Si\n0.261303 0.597996 0.954481 Si\n0.254146 0.918950 0.285306 Si\n0.597996 0.261303 0.454481 Si\n0.275138 0.025354 0.435825 Si\n0.724862 0.974646 0.564175 Si\n0.402004 0.738697 0.545519 Si\n0.745854 0.081050 0.714694 Si\n0.738697 0.402004 0.045519 Si\n0.534887 0.790853 0.242789 Si\n0.790853 0.534887 0.742789 Si\n0.974646 0.724862 0.064175 Si\n0.918950 0.254146 0.785306 Si\n0.050504 0.213600 0.262952 H\n0.354272 0.757114 0.059692 H\n0.213600 0.050504 0.762952 H\n0.330548 0.542521 0.506491 H\n0.108576 0.776554 0.670192 H\n0.457479 0.669452 0.993509 H\n0.242886 0.645728 0.440308 H\n0.223446 0.891424 0.829808 H\n0.776554 0.108576 0.170192 H\n0.757114 0.354272 0.559692 H\n0.542521 0.330548 0.006491 H\n0.891424 0.223446 0.329808 H\n0.669452 0.457479 0.493509 H\n0.786400 0.949496 0.237048 H\n0.645728 0.242886 0.940308 H\n0.949496 0.786400 0.737048 H\n0.208639 0.012538 0.170710 O\n0.073010 0.126800 0.023409 O\n0.083820 0.360623 0.377074 O\n0.121938 0.397616 0.860340 O\n0.167839 0.606217 0.265833 O\n0.194839 0.860281 0.074984 O\n0.017420 0.282981 0.816128 O\n0.976084 0.261572 0.243921 O\n0.139719 0.805161 0.425016 O\n0.131425 0.706584 0.953160 O\n0.012538 0.208639 0.670710 O\n0.360623 0.083820 0.877074 O\n0.230955 0.502968 0.112283 O\n0.272679 0.549427 0.474094 O\n0.450573 0.727321 0.025906 O\n0.261572 0.976084 0.743921 O\n0.278751 0.503251 0.898811 O\n0.502968 0.230955 0.612283 O\n0.393227 0.692865 0.861706 O\n0.126800 0.073010 0.523409 O\n0.393783 0.832161 0.234167 O\n0.346213 0.408899 0.267102 O\n0.717019 0.982580 0.683872 O\n0.602384 0.878062 0.639660 O\n0.503251 0.278751 0.398811 O\n0.293416 0.868575 0.546840 O\n0.307135 0.606773 0.638294 O\n0.408899 0.346213 0.767102 O\n0.591101 0.653787 0.232898 O\n0.692865 0.393227 0.361706 O\n0.706584 0.131425 0.453160 O\n0.496749 0.721249 0.601189 O\n0.397616 0.121938 0.360340 O\n0.282981 0.017420 0.316128 O\n0.653787 0.591101 0.732898 O\n0.606217 0.167839 0.765833 O\n0.873200 0.926990 0.476591 O\n0.606773 0.307135 0.138294 O\n0.497032 0.769045 0.387717 O\n0.721249 0.496749 0.101189 O\n0.738428 0.023916 0.256079 O\n0.549427 0.272679 0.974094 O\n0.727321 0.450573 0.525906 O\n0.769045 0.497032 0.887717 O\n0.639377 0.916180 0.122926 O\n0.987462 0.791361 0.329290 O\n0.868575 0.293416 0.046840 O\n0.860281 0.194839 0.574984 O\n0.023916 0.738428 0.756079 O\n0.982580 0.717019 0.183872 O\n0.805161 0.139719 0.925016 O\n0.832161 0.393783 0.734167 O\n0.878062 0.602384 0.139660 O\n0.916180 0.639377 0.622926 O\n0.926990 0.873200 0.976591 O\n0.791361 0.987462 0.829290 O\n",
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],
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"formula_full": "Na8 Al8 Si16 H16 O56",
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"spacegroup": 15
},
{
"id": "mp-504495",
"created_at": "2022-09-04T14:48:11.653252Z",
"structure_string": "Na4 Zn4 Mo4 H4 O20\n1.0\n6.259791 0.000000 0.000000\n0.000000 7.950209 0.000000\n0.000000 0.000000 9.398388\nNa Zn Mo H O\n4 4 4 4 20\ndirect\n0.750000 0.351984 0.693734 Na\n0.250000 0.648016 0.306266 Na\n0.750000 0.851984 0.806266 Na\n0.250000 0.148016 0.193734 Na\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.250000 0.117288 0.835644 Mo\n0.750000 0.882712 0.164356 Mo\n0.250000 0.617288 0.664356 Mo\n0.750000 0.382712 0.335644 Mo\n0.750000 0.755062 0.518362 H\n0.250000 0.244938 0.481638 H\n0.750000 0.255062 0.981638 H\n0.250000 0.744938 0.018362 H\n0.015418 0.105734 0.725437 O\n0.515418 0.894266 0.274563 O\n0.484582 0.605734 0.774563 O\n0.984582 0.394266 0.225437 O\n0.984582 0.894266 0.274563 O\n0.484582 0.105734 0.725437 O\n0.515418 0.394266 0.225437 O\n0.015418 0.605734 0.774563 O\n0.250000 0.447228 0.541554 O\n0.750000 0.552772 0.458446 O\n0.250000 0.947228 0.958446 O\n0.750000 0.052772 0.041554 O\n0.750000 0.869286 0.560829 O\n0.250000 0.130714 0.439171 O\n0.750000 0.369286 0.939171 O\n0.250000 0.630714 0.060829 O\n0.250000 0.309261 0.943376 O\n0.750000 0.690739 0.056624 O\n0.250000 0.809261 0.556624 O\n0.750000 0.190739 0.443376 O\n",
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}
]
}