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{
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{
"id": "mp-1234317",
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"structure_string": "Mg1 V6 O5 F19\n1.0\n5.415289 0.014060 -0.022360\n0.015289 5.289148 0.019367\n-2.704681 0.043780 15.383150\nMg V O F\n1 6 5 19\ndirect\n0.662944 0.247679 0.848447 Mg\n0.036883 0.975881 0.010569 V\n0.122085 0.474007 0.330774 V\n0.320227 0.056470 0.650412 V\n0.531769 0.466556 0.012491 V\n0.651120 0.991123 0.334684 V\n0.828318 0.513220 0.654707 V\n0.051561 0.231591 0.642911 O\n0.541172 0.275032 0.639511 O\n0.712522 0.215411 0.989079 O\n0.279172 0.789324 0.009027 O\n0.870340 0.296042 0.312274 O\n0.205384 0.280937 0.984774 F\n0.110878 0.730746 0.684513 F\n0.076733 0.071572 0.119567 F\n0.228925 0.419931 0.442921 F\n0.396176 0.073389 0.777423 F\n0.125928 0.598516 0.225175 F\n0.273061 0.914941 0.546417 F\n0.489531 0.545540 0.888190 F\n0.350205 0.209243 0.307387 F\n0.465051 0.708821 0.355083 F\n0.610059 0.778756 0.682046 F\n0.516744 0.466556 0.125135 F\n0.708884 0.095644 0.443378 F\n0.862895 0.419576 0.776646 F\n0.634187 0.934971 0.222022 F\n0.779487 0.592734 0.544089 F\n0.913439 0.966127 0.889295 F\n0.812874 0.716514 0.031309 F\n0.962397 0.780645 0.359034 F\n",
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{
"id": "mp-570252",
"created_at": "2022-09-04T14:40:10.513714Z",
"structure_string": "U8 Hg32 As16 Cl48\n1.0\n13.960750 0.000000 0.000000\n0.000000 14.219174 0.000000\n0.000000 0.000000 17.441822\nU Hg As Cl\n8 32 16 48\ndirect\n0.199939 0.490179 0.614152 U\n0.300061 0.509821 0.114152 U\n0.800061 0.990179 0.885848 U\n0.800061 0.509821 0.385848 U\n0.300061 0.990179 0.614152 U\n0.699939 0.009821 0.385848 U\n0.699939 0.490179 0.885848 U\n0.199939 0.009821 0.114152 U\n0.910652 0.009948 0.643843 Hg\n0.910652 0.490052 0.143843 Hg\n0.521782 0.208292 0.997654 Hg\n0.975571 0.756733 0.748197 Hg\n0.410652 0.490052 0.356157 Hg\n0.727745 0.734493 0.127603 Hg\n0.772255 0.265507 0.627603 Hg\n0.024429 0.243267 0.251803 Hg\n0.589348 0.509948 0.643843 Hg\n0.089348 0.990052 0.356157 Hg\n0.024429 0.256733 0.751803 Hg\n0.272255 0.265507 0.872397 Hg\n0.478218 0.791708 0.002346 Hg\n0.089348 0.509948 0.856157 Hg\n0.978218 0.708292 0.997654 Hg\n0.524429 0.256733 0.748197 Hg\n0.021782 0.208292 0.502346 Hg\n0.272255 0.234493 0.372397 Hg\n0.475571 0.756733 0.751803 Hg\n0.021782 0.291708 0.002346 Hg\n0.589348 0.990052 0.143843 Hg\n0.524429 0.243267 0.248197 Hg\n0.978218 0.791708 0.497654 Hg\n0.227745 0.734493 0.372397 Hg\n0.410652 0.009948 0.856157 Hg\n0.475571 0.743267 0.251803 Hg\n0.227745 0.765507 0.872397 Hg\n0.975571 0.743267 0.248197 Hg\n0.478218 0.708292 0.502346 Hg\n0.727745 0.765507 0.627603 Hg\n0.521782 0.291708 0.497654 Hg\n0.772255 0.234493 0.127603 Hg\n0.399119 0.670336 0.372089 As\n0.938182 0.310837 0.133423 As\n0.561818 0.689163 0.633423 As\n0.600881 0.329664 0.627911 As\n0.561818 0.810837 0.133423 As\n0.938182 0.189163 0.633423 As\n0.061818 0.810837 0.366577 As\n0.100881 0.170336 0.372089 As\n0.100881 0.329664 0.872089 As\n0.600881 0.170336 0.127911 As\n0.061818 0.689163 0.866577 As\n0.899119 0.829664 0.627911 As\n0.438182 0.189163 0.866577 As\n0.438182 0.310837 0.366577 As\n0.399119 0.829664 0.872089 As\n0.899119 0.670336 0.127911 As\n0.766367 0.924935 0.265338 Cl\n0.469353 0.512844 0.176880 Cl\n0.263767 0.832230 0.681523 Cl\n0.837768 0.351706 0.453352 Cl\n0.162232 0.648294 0.546648 Cl\n0.236233 0.167770 0.181523 Cl\n0.969353 0.512844 0.323120 Cl\n0.733633 0.075065 0.765338 Cl\n0.733633 0.424935 0.265338 Cl\n0.372162 0.490531 0.554193 Cl\n0.030647 0.012844 0.176880 Cl\n0.337768 0.148294 0.546648 Cl\n0.162232 0.851706 0.046648 Cl\n0.662232 0.851706 0.453352 Cl\n0.530647 0.487156 0.823120 Cl\n0.736233 0.332230 0.818477 Cl\n0.139340 0.398689 0.494962 Cl\n0.639340 0.101311 0.505038 Cl\n0.360660 0.898689 0.494962 Cl\n0.266367 0.924935 0.234662 Cl\n0.763767 0.667770 0.318477 Cl\n0.469353 0.987156 0.676880 Cl\n0.969353 0.987156 0.823120 Cl\n0.372162 0.009469 0.054193 Cl\n0.872162 0.490531 0.945807 Cl\n0.639340 0.398689 0.005038 Cl\n0.530647 0.012844 0.323120 Cl\n0.030647 0.487156 0.676880 Cl\n0.263767 0.667770 0.181523 Cl\n0.860660 0.898689 0.005038 Cl\n0.233633 0.424935 0.234662 Cl\n0.236233 0.332230 0.681523 Cl\n0.837768 0.148294 0.953352 Cl\n0.662232 0.648294 0.953352 Cl\n0.627838 0.990531 0.945807 Cl\n0.763767 0.832230 0.818477 Cl\n0.337768 0.351706 0.046648 Cl\n0.127838 0.990531 0.554193 Cl\n0.139340 0.101311 0.994962 Cl\n0.233633 0.075065 0.734662 Cl\n0.627838 0.509469 0.445807 Cl\n0.266367 0.575065 0.734662 Cl\n0.736233 0.167770 0.318477 Cl\n0.127838 0.509469 0.054193 Cl\n0.360660 0.601311 0.994962 Cl\n0.860660 0.601311 0.505038 Cl\n0.766367 0.575065 0.765338 Cl\n0.872162 0.009469 0.445807 Cl\n",
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"elements": [
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],
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"density": 5.382776442281079,
"density_atomic": 0.03003712559251316,
"volume": 3462.381900681012,
"volume_molar": 20.048991510362878,
"formula_full": "U8 Hg32 As16 Cl48",
"formula_reduced": "UHg4(AsCl3)2",
"formula_anonymous": "AB2C4D6",
"energy": -384.78207981,
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"updated_at": "2021-11-28T01:34:47.227000Z",
"spacegroup": 61
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{
"id": "mp-766106",
"created_at": "2022-09-04T14:40:07.486993Z",
"structure_string": "Li4 V4 Si2 Ge2 O20\n1.0\n4.694547 0.000000 0.000000\n0.000000 9.031552 0.000000\n0.000000 0.000000 9.109614\nLi V Si Ge O\n4 4 2 2 20\ndirect\n0.000000 0.750000 0.258213 Li\n0.000000 0.250000 0.258213 Li\n0.000000 0.750000 0.741787 Li\n0.000000 0.250000 0.741787 Li\n0.606451 0.000000 0.255069 V\n0.393549 0.500000 0.255069 V\n0.393549 0.000000 0.744931 V\n0.606451 0.500000 0.744931 V\n0.500000 0.750000 0.500000 Si\n0.500000 0.250000 0.500000 Si\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.258845 0.000000 0.250943 O\n0.723609 0.855558 0.115771 O\n0.276391 0.644442 0.115771 O\n0.706813 0.852192 0.395242 O\n0.276391 0.355558 0.115771 O\n0.741155 0.500000 0.250943 O\n0.293187 0.647808 0.395242 O\n0.293187 0.852192 0.604758 O\n0.741155 0.000000 0.749057 O\n0.723609 0.144442 0.115771 O\n0.706813 0.647808 0.604758 O\n0.293187 0.352192 0.395242 O\n0.276391 0.855558 0.884229 O\n0.706813 0.147808 0.395242 O\n0.706813 0.352192 0.604758 O\n0.258845 0.500000 0.749057 O\n0.723609 0.644442 0.884229 O\n0.293187 0.147808 0.604758 O\n0.723609 0.355558 0.884229 O\n0.276391 0.144442 0.884229 O\n",
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"formula_full": "Li4 V4 Si2 Ge2 O20",
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"updated_at": "2021-11-28T01:34:48.480000Z",
"spacegroup": 49
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{
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"created_at": "2022-09-04T14:40:10.527619Z",
"structure_string": "Ba9 Mg3 Si6 O24\n1.0\n4.924900 -8.530178 0.000000\n4.924900 8.530178 0.000000\n0.000000 0.000000 7.373262\nBa Mg Si O\n9 3 6 24\ndirect\n0.667711 0.002385 0.178011 Ba\n0.997615 0.665326 0.178011 Ba\n0.334674 0.332289 0.178011 Ba\n0.332289 0.997615 0.821989 Ba\n0.002385 0.334674 0.821989 Ba\n0.665326 0.667711 0.821989 Ba\n0.666667 0.333333 0.504075 Ba\n0.333333 0.666667 0.495925 Ba\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.011446 Mg\n0.333333 0.666667 0.988554 Mg\n0.000000 0.000000 0.000000 Mg\n0.662958 0.671324 0.258902 Si\n0.328676 0.991634 0.258902 Si\n0.008366 0.337042 0.258902 Si\n0.337042 0.328676 0.741098 Si\n0.671324 0.008366 0.741098 Si\n0.991634 0.662958 0.741098 Si\n0.999675 0.174575 0.177097 O\n0.825425 0.825099 0.177097 O\n0.174901 0.000325 0.177097 O\n0.000325 0.825425 0.822903 O\n0.174575 0.174901 0.822903 O\n0.825099 0.999675 0.822903 O\n0.844346 0.333734 0.195886 O\n0.666266 0.510612 0.195886 O\n0.489388 0.155654 0.195886 O\n0.155654 0.666266 0.804114 O\n0.333734 0.489388 0.804114 O\n0.510612 0.844346 0.804114 O\n0.645444 0.687971 0.475300 O\n0.312029 0.957472 0.475300 O\n0.042528 0.354556 0.475300 O\n0.354556 0.312029 0.524700 O\n0.687971 0.042528 0.524700 O\n0.957472 0.645444 0.524700 O\n0.509897 0.667103 0.154954 O\n0.332897 0.842795 0.154954 O\n0.157205 0.490103 0.154954 O\n0.490103 0.332897 0.845046 O\n0.667103 0.157205 0.845046 O\n0.842795 0.509897 0.845046 O\n",
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{
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"formula_full": "Ce12 Si8 S34",
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{
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{
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